USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 243 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 177:sc= 1.77 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 9.954 11.998 -6.016 1.00 0.00 N ATOM 2 CA ASP A 1 11.277 11.926 -5.323 1.00 0.00 C ATOM 3 C ASP A 1 11.141 11.151 -4.004 1.00 0.00 C ATOM 4 O ASP A 1 10.980 11.732 -2.946 1.00 0.00 O ATOM 5 CB ASP A 1 11.676 13.383 -5.062 1.00 0.00 C ATOM 6 CG ASP A 1 12.409 13.940 -6.285 1.00 0.00 C ATOM 7 OD1 ASP A 1 11.742 14.453 -7.168 1.00 0.00 O ATOM 8 OD2 ASP A 1 13.626 13.843 -6.316 1.00 0.00 O ATOM 0 H1 ASP A 1 10.057 12.524 -6.907 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.616 11.036 -6.219 1.00 0.00 H new ATOM 0 H3 ASP A 1 9.268 12.484 -5.404 1.00 0.00 H new ATOM 0 HA ASP A 1 12.028 11.406 -5.918 1.00 0.00 H new ATOM 0 HB2 ASP A 1 10.790 13.982 -4.852 1.00 0.00 H new ATOM 0 HB3 ASP A 1 12.317 13.443 -4.182 1.00 0.00 H new ATOM 15 N GLY A 2 11.204 9.845 -4.064 1.00 0.00 N ATOM 16 CA GLY A 2 11.079 9.026 -2.819 1.00 0.00 C ATOM 17 C GLY A 2 10.453 7.667 -3.152 1.00 0.00 C ATOM 18 O GLY A 2 9.689 7.539 -4.093 1.00 0.00 O ATOM 0 H GLY A 2 11.337 9.310 -4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.060 8.884 -2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 2 10.464 9.551 -2.088 1.00 0.00 H new ATOM 22 N GLU A 3 10.767 6.654 -2.383 1.00 0.00 N ATOM 23 CA GLU A 3 10.191 5.298 -2.647 1.00 0.00 C ATOM 24 C GLU A 3 8.737 5.239 -2.158 1.00 0.00 C ATOM 25 O GLU A 3 8.474 5.095 -0.977 1.00 0.00 O ATOM 26 CB GLU A 3 11.074 4.324 -1.860 1.00 0.00 C ATOM 27 CG GLU A 3 11.547 3.205 -2.791 1.00 0.00 C ATOM 28 CD GLU A 3 12.183 2.081 -1.967 1.00 0.00 C ATOM 29 OE1 GLU A 3 13.238 2.313 -1.395 1.00 0.00 O ATOM 30 OE2 GLU A 3 11.606 1.007 -1.923 1.00 0.00 O ATOM 0 H GLU A 3 11.398 6.707 -1.583 1.00 0.00 H new ATOM 0 HA GLU A 3 10.176 5.054 -3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.931 4.850 -1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.516 3.905 -1.023 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.706 2.817 -3.365 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.269 3.596 -3.508 1.00 0.00 H new ATOM 37 N CYS A 4 7.796 5.355 -3.061 1.00 0.00 N ATOM 38 CA CYS A 4 6.356 5.314 -2.667 1.00 0.00 C ATOM 39 C CYS A 4 5.554 4.467 -3.670 1.00 0.00 C ATOM 40 O CYS A 4 5.981 4.240 -4.787 1.00 0.00 O ATOM 41 CB CYS A 4 5.910 6.785 -2.672 1.00 0.00 C ATOM 42 SG CYS A 4 4.428 7.008 -3.691 1.00 0.00 S ATOM 0 H CYS A 4 7.965 5.477 -4.059 1.00 0.00 H new ATOM 0 HA CYS A 4 6.194 4.854 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.707 7.111 -1.652 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.716 7.412 -3.053 1.00 0.00 H new ATOM 47 N GLY A 5 4.398 3.997 -3.271 1.00 0.00 N ATOM 48 CA GLY A 5 3.560 3.162 -4.178 1.00 0.00 C ATOM 49 C GLY A 5 2.480 4.027 -4.839 1.00 0.00 C ATOM 50 O GLY A 5 2.752 5.108 -5.329 1.00 0.00 O ATOM 0 H GLY A 5 3.998 4.159 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.186 2.700 -4.942 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.095 2.353 -3.615 1.00 0.00 H new ATOM 54 N GLY A 6 1.257 3.553 -4.859 1.00 0.00 N ATOM 55 CA GLY A 6 0.147 4.335 -5.487 1.00 0.00 C ATOM 56 C GLY A 6 -1.151 4.114 -4.699 1.00 0.00 C ATOM 57 O GLY A 6 -1.127 3.874 -3.508 1.00 0.00 O ATOM 0 H GLY A 6 0.980 2.654 -4.465 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.399 5.395 -5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.012 4.025 -6.523 1.00 0.00 H new ATOM 61 N PHE A 7 -2.285 4.198 -5.357 1.00 0.00 N ATOM 62 CA PHE A 7 -3.591 4.000 -4.645 1.00 0.00 C ATOM 63 C PHE A 7 -3.964 2.511 -4.559 1.00 0.00 C ATOM 64 O PHE A 7 -4.705 2.105 -3.683 1.00 0.00 O ATOM 65 CB PHE A 7 -4.624 4.764 -5.481 1.00 0.00 C ATOM 66 CG PHE A 7 -5.969 4.721 -4.789 1.00 0.00 C ATOM 67 CD1 PHE A 7 -6.258 5.625 -3.762 1.00 0.00 C ATOM 68 CD2 PHE A 7 -6.925 3.772 -5.175 1.00 0.00 C ATOM 69 CE1 PHE A 7 -7.502 5.583 -3.119 1.00 0.00 C ATOM 70 CE2 PHE A 7 -8.168 3.729 -4.533 1.00 0.00 C ATOM 71 CZ PHE A 7 -8.457 4.634 -3.505 1.00 0.00 C ATOM 0 H PHE A 7 -2.363 4.395 -6.355 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.542 4.360 -3.618 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.306 5.798 -5.615 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.701 4.323 -6.475 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.521 6.356 -3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.703 3.074 -5.968 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.724 6.282 -2.326 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.904 2.997 -4.831 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.416 4.600 -3.010 1.00 0.00 H new ATOM 81 N TRP A 8 -3.463 1.695 -5.452 1.00 0.00 N ATOM 82 CA TRP A 8 -3.798 0.237 -5.409 1.00 0.00 C ATOM 83 C TRP A 8 -2.626 -0.589 -5.960 1.00 0.00 C ATOM 84 O TRP A 8 -2.755 -1.302 -6.939 1.00 0.00 O ATOM 85 CB TRP A 8 -5.061 0.075 -6.276 1.00 0.00 C ATOM 86 CG TRP A 8 -4.809 0.535 -7.684 1.00 0.00 C ATOM 87 CD1 TRP A 8 -4.657 1.824 -8.070 1.00 0.00 C ATOM 88 CD2 TRP A 8 -4.689 -0.268 -8.895 1.00 0.00 C ATOM 89 NE1 TRP A 8 -4.443 1.862 -9.435 1.00 0.00 N ATOM 90 CE2 TRP A 8 -4.456 0.599 -9.989 1.00 0.00 C ATOM 91 CE3 TRP A 8 -4.756 -1.650 -9.149 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -4.294 0.113 -11.287 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -4.594 -2.143 -10.454 1.00 0.00 C ATOM 94 CH2 TRP A 8 -4.363 -1.264 -11.521 1.00 0.00 C ATOM 0 H TRP A 8 -2.838 1.974 -6.208 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.976 -0.117 -4.394 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -5.372 -0.970 -6.281 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -5.880 0.649 -5.843 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.697 2.683 -7.417 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.294 2.719 -9.967 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.933 -2.337 -8.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.117 0.795 -12.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -4.648 -3.206 -10.637 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.239 -1.649 -12.522 1.00 0.00 H new ATOM 105 N TRP A 9 -1.483 -0.501 -5.331 1.00 0.00 N ATOM 106 CA TRP A 9 -0.296 -1.277 -5.813 1.00 0.00 C ATOM 107 C TRP A 9 -0.213 -2.603 -5.055 1.00 0.00 C ATOM 108 O TRP A 9 -0.716 -2.718 -3.961 1.00 0.00 O ATOM 109 CB TRP A 9 0.918 -0.392 -5.513 1.00 0.00 C ATOM 110 CG TRP A 9 0.963 0.756 -6.479 1.00 0.00 C ATOM 111 CD1 TRP A 9 -0.118 1.338 -7.056 1.00 0.00 C ATOM 112 CD2 TRP A 9 2.126 1.472 -6.984 1.00 0.00 C ATOM 113 NE1 TRP A 9 0.310 2.363 -7.874 1.00 0.00 N ATOM 114 CE2 TRP A 9 1.682 2.489 -7.862 1.00 0.00 C ATOM 115 CE3 TRP A 9 3.509 1.343 -6.768 1.00 0.00 C ATOM 116 CZ2 TRP A 9 2.573 3.347 -8.498 1.00 0.00 C ATOM 117 CZ3 TRP A 9 4.413 2.206 -7.410 1.00 0.00 C ATOM 118 CH2 TRP A 9 3.944 3.208 -8.272 1.00 0.00 C ATOM 0 H TRP A 9 -1.318 0.074 -4.505 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.353 -1.517 -6.875 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.862 -0.017 -4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.834 -0.978 -5.588 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.146 1.046 -6.900 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.314 2.956 -8.422 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.879 0.576 -6.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.207 4.116 -9.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.474 2.097 -7.239 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.642 3.871 -8.760 1.00 0.00 H new ATOM 129 N LYS A 10 0.395 -3.612 -5.624 1.00 0.00 N ATOM 130 CA LYS A 10 0.462 -4.926 -4.911 1.00 0.00 C ATOM 131 C LYS A 10 1.696 -5.011 -4.015 1.00 0.00 C ATOM 132 O LYS A 10 2.800 -4.709 -4.425 1.00 0.00 O ATOM 133 CB LYS A 10 0.552 -5.985 -6.008 1.00 0.00 C ATOM 134 CG LYS A 10 -0.835 -6.585 -6.261 1.00 0.00 C ATOM 135 CD LYS A 10 -1.178 -6.485 -7.749 1.00 0.00 C ATOM 136 CE LYS A 10 -1.729 -5.089 -8.057 1.00 0.00 C ATOM 137 NZ LYS A 10 -2.715 -5.293 -9.156 1.00 0.00 N ATOM 0 H LYS A 10 0.843 -3.586 -6.540 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.407 -5.063 -4.268 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.940 -5.541 -6.925 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.250 -6.769 -5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.854 -7.627 -5.943 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.583 -6.057 -5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.290 -6.677 -8.351 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.914 -7.244 -8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.203 -4.650 -7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.933 -4.410 -8.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.134 -4.379 -9.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.235 -5.705 -9.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.465 -5.938 -8.834 1.00 0.00 H new ATOM 151 N CYS A 11 1.508 -5.444 -2.795 1.00 0.00 N ATOM 152 CA CYS A 11 2.658 -5.580 -1.859 1.00 0.00 C ATOM 153 C CYS A 11 2.390 -6.703 -0.846 1.00 0.00 C ATOM 154 O CYS A 11 1.310 -7.263 -0.800 1.00 0.00 O ATOM 155 CB CYS A 11 2.772 -4.227 -1.153 1.00 0.00 C ATOM 156 SG CYS A 11 1.306 -3.927 -0.137 1.00 0.00 S ATOM 0 H CYS A 11 0.603 -5.710 -2.408 1.00 0.00 H new ATOM 0 HA CYS A 11 3.580 -5.838 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.666 -4.208 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.881 -3.432 -1.890 1.00 0.00 H new ATOM 161 N GLY A 12 3.363 -7.034 -0.031 1.00 0.00 N ATOM 162 CA GLY A 12 3.164 -8.115 0.981 1.00 0.00 C ATOM 163 C GLY A 12 2.545 -7.521 2.251 1.00 0.00 C ATOM 164 O GLY A 12 1.587 -6.771 2.191 1.00 0.00 O ATOM 0 H GLY A 12 4.286 -6.601 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.515 -8.891 0.576 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.118 -8.588 1.216 1.00 0.00 H new ATOM 168 N ARG A 13 3.091 -7.844 3.399 1.00 0.00 N ATOM 169 CA ARG A 13 2.540 -7.291 4.676 1.00 0.00 C ATOM 170 C ARG A 13 3.250 -5.971 5.022 1.00 0.00 C ATOM 171 O ARG A 13 3.787 -5.807 6.103 1.00 0.00 O ATOM 172 CB ARG A 13 2.830 -8.364 5.734 1.00 0.00 C ATOM 173 CG ARG A 13 1.720 -8.364 6.787 1.00 0.00 C ATOM 174 CD ARG A 13 2.336 -8.284 8.188 1.00 0.00 C ATOM 175 NE ARG A 13 1.865 -9.510 8.891 1.00 0.00 N ATOM 176 CZ ARG A 13 0.749 -9.488 9.572 1.00 0.00 C ATOM 177 NH1 ARG A 13 0.677 -8.809 10.688 1.00 0.00 N ATOM 178 NH2 ARG A 13 -0.297 -10.142 9.134 1.00 0.00 N ATOM 0 H ARG A 13 3.893 -8.465 3.507 1.00 0.00 H new ATOM 0 HA ARG A 13 1.474 -7.071 4.612 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.897 -9.344 5.262 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.793 -8.171 6.207 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.052 -7.519 6.624 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.118 -9.268 6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.424 -8.252 8.139 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.014 -7.383 8.709 1.00 0.00 H new ATOM 0 HE ARG A 13 2.414 -10.368 8.841 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.491 -8.297 11.027 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.194 -8.792 11.219 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.241 -10.668 8.262 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.168 -10.125 9.665 1.00 0.00 H new ATOM 192 N GLY A 14 3.256 -5.034 4.105 1.00 0.00 N ATOM 193 CA GLY A 14 3.929 -3.727 4.364 1.00 0.00 C ATOM 194 C GLY A 14 5.424 -3.841 4.043 1.00 0.00 C ATOM 195 O GLY A 14 6.257 -3.326 4.763 1.00 0.00 O ATOM 0 H GLY A 14 2.822 -5.121 3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.475 -2.946 3.754 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.792 -3.437 5.406 1.00 0.00 H new ATOM 199 N LYS A 15 5.768 -4.510 2.968 1.00 0.00 N ATOM 200 CA LYS A 15 7.213 -4.652 2.604 1.00 0.00 C ATOM 201 C LYS A 15 7.712 -3.395 1.869 1.00 0.00 C ATOM 202 O LYS A 15 8.609 -2.726 2.347 1.00 0.00 O ATOM 203 CB LYS A 15 7.291 -5.892 1.702 1.00 0.00 C ATOM 204 CG LYS A 15 8.039 -7.010 2.433 1.00 0.00 C ATOM 205 CD LYS A 15 9.396 -7.243 1.762 1.00 0.00 C ATOM 206 CE LYS A 15 10.316 -8.013 2.715 1.00 0.00 C ATOM 207 NZ LYS A 15 11.700 -7.726 2.238 1.00 0.00 N ATOM 0 H LYS A 15 5.113 -4.962 2.330 1.00 0.00 H new ATOM 0 HA LYS A 15 7.846 -4.763 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.288 -6.225 1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.802 -5.646 0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.181 -6.743 3.480 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.451 -7.927 2.415 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.264 -7.803 0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.849 -6.288 1.495 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.179 -7.686 3.746 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.104 -9.082 2.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.386 -8.221 2.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.804 -8.055 1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.876 -6.702 2.280 1.00 0.00 H new ATOM 221 N PRO A 16 7.113 -3.107 0.735 1.00 0.00 N ATOM 222 CA PRO A 16 7.508 -1.912 -0.054 1.00 0.00 C ATOM 223 C PRO A 16 6.941 -0.638 0.590 1.00 0.00 C ATOM 224 O PRO A 16 5.820 -0.635 1.066 1.00 0.00 O ATOM 225 CB PRO A 16 6.873 -2.156 -1.419 1.00 0.00 C ATOM 226 CG PRO A 16 5.713 -3.061 -1.155 1.00 0.00 C ATOM 227 CD PRO A 16 6.029 -3.854 0.088 1.00 0.00 C ATOM 0 HA PRO A 16 8.588 -1.773 -0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.547 -1.221 -1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.583 -2.616 -2.107 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.799 -2.483 -1.019 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.546 -3.726 -2.002 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.159 -3.934 0.739 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.339 -4.870 -0.157 1.00 0.00 H new ATOM 235 N PRO A 17 7.736 0.406 0.588 1.00 0.00 N ATOM 236 CA PRO A 17 7.301 1.696 1.183 1.00 0.00 C ATOM 237 C PRO A 17 6.251 2.378 0.296 1.00 0.00 C ATOM 238 O PRO A 17 6.538 2.801 -0.808 1.00 0.00 O ATOM 239 CB PRO A 17 8.583 2.521 1.231 1.00 0.00 C ATOM 240 CG PRO A 17 9.454 1.945 0.160 1.00 0.00 C ATOM 241 CD PRO A 17 9.098 0.487 0.039 1.00 0.00 C ATOM 0 HA PRO A 17 6.837 1.575 2.162 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.380 3.576 1.050 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.061 2.452 2.208 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.293 2.461 -0.787 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.507 2.065 0.414 1.00 0.00 H new ATOM 0 HD2 PRO A 17 9.131 0.153 -0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.792 -0.141 0.598 1.00 0.00 H new ATOM 249 N CYS A 18 5.039 2.498 0.780 1.00 0.00 N ATOM 250 CA CYS A 18 3.968 3.164 -0.023 1.00 0.00 C ATOM 251 C CYS A 18 4.056 4.685 0.153 1.00 0.00 C ATOM 252 O CYS A 18 4.858 5.186 0.920 1.00 0.00 O ATOM 253 CB CYS A 18 2.644 2.641 0.546 1.00 0.00 C ATOM 254 SG CYS A 18 1.640 1.959 -0.796 1.00 0.00 S ATOM 0 H CYS A 18 4.745 2.163 1.698 1.00 0.00 H new ATOM 0 HA CYS A 18 4.062 2.950 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.836 1.875 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.106 3.447 1.044 1.00 0.00 H new ATOM 259 N CYS A 19 3.226 5.424 -0.542 1.00 0.00 N ATOM 260 CA CYS A 19 3.252 6.913 -0.403 1.00 0.00 C ATOM 261 C CYS A 19 2.686 7.304 0.966 1.00 0.00 C ATOM 262 O CYS A 19 1.877 6.592 1.532 1.00 0.00 O ATOM 263 CB CYS A 19 2.358 7.441 -1.529 1.00 0.00 C ATOM 264 SG CYS A 19 3.354 8.400 -2.697 1.00 0.00 S ATOM 0 H CYS A 19 2.534 5.062 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 19 4.259 7.324 -0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.876 6.610 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.565 8.064 -1.115 1.00 0.00 H new ATOM 269 N LYS A 20 3.108 8.417 1.511 1.00 0.00 N ATOM 270 CA LYS A 20 2.593 8.838 2.851 1.00 0.00 C ATOM 271 C LYS A 20 1.057 8.830 2.859 1.00 0.00 C ATOM 272 O LYS A 20 0.416 9.461 2.038 1.00 0.00 O ATOM 273 CB LYS A 20 3.143 10.251 3.085 1.00 0.00 C ATOM 274 CG LYS A 20 2.576 11.219 2.044 1.00 0.00 C ATOM 275 CD LYS A 20 3.643 12.251 1.667 1.00 0.00 C ATOM 276 CE LYS A 20 3.117 13.662 1.941 1.00 0.00 C ATOM 277 NZ LYS A 20 4.335 14.491 2.167 1.00 0.00 N ATOM 0 H LYS A 20 3.785 9.052 1.088 1.00 0.00 H new ATOM 0 HA LYS A 20 2.911 8.158 3.642 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.881 10.589 4.087 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.231 10.240 3.027 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.257 10.670 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.694 11.721 2.442 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.553 12.074 2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.906 12.149 0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.535 14.037 1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.462 13.677 2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.055 15.474 2.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.865 14.115 2.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.936 14.464 1.319 1.00 0.00 H new ATOM 291 N GLY A 21 0.468 8.104 3.775 1.00 0.00 N ATOM 292 CA GLY A 21 -1.023 8.030 3.841 1.00 0.00 C ATOM 293 C GLY A 21 -1.510 6.680 3.292 1.00 0.00 C ATOM 294 O GLY A 21 -2.578 6.213 3.643 1.00 0.00 O ATOM 0 H GLY A 21 0.958 7.557 4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.356 8.153 4.872 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.461 8.845 3.265 1.00 0.00 H new ATOM 298 N TYR A 22 -0.737 6.046 2.436 1.00 0.00 N ATOM 299 CA TYR A 22 -1.155 4.729 1.866 1.00 0.00 C ATOM 300 C TYR A 22 -0.627 3.585 2.742 1.00 0.00 C ATOM 301 O TYR A 22 0.512 3.600 3.172 1.00 0.00 O ATOM 302 CB TYR A 22 -0.513 4.664 0.474 1.00 0.00 C ATOM 303 CG TYR A 22 -1.118 5.712 -0.434 1.00 0.00 C ATOM 304 CD1 TYR A 22 -0.658 7.036 -0.386 1.00 0.00 C ATOM 305 CD2 TYR A 22 -2.126 5.357 -1.338 1.00 0.00 C ATOM 306 CE1 TYR A 22 -1.209 8.000 -1.236 1.00 0.00 C ATOM 307 CE2 TYR A 22 -2.674 6.323 -2.190 1.00 0.00 C ATOM 308 CZ TYR A 22 -2.216 7.643 -2.140 1.00 0.00 C ATOM 309 OH TYR A 22 -2.755 8.593 -2.983 1.00 0.00 O ATOM 0 H TYR A 22 0.167 6.388 2.110 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.240 4.632 1.819 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.563 4.821 0.555 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.660 3.673 0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.122 7.311 0.308 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.481 4.338 -1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.857 9.020 -1.195 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.452 6.048 -2.887 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.441 8.179 -3.547 1.00 0.00 H new ATOM 319 N ALA A 23 -1.444 2.596 3.000 1.00 0.00 N ATOM 320 CA ALA A 23 -0.996 1.443 3.842 1.00 0.00 C ATOM 321 C ALA A 23 -1.122 0.133 3.054 1.00 0.00 C ATOM 322 O ALA A 23 -1.978 -0.005 2.201 1.00 0.00 O ATOM 323 CB ALA A 23 -1.942 1.436 5.044 1.00 0.00 C ATOM 0 H ALA A 23 -2.405 2.536 2.663 1.00 0.00 H new ATOM 0 HA ALA A 23 0.047 1.535 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.677 0.616 5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.856 2.381 5.580 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.968 1.306 4.699 1.00 0.00 H new ATOM 329 N CYS A 24 -0.279 -0.831 3.336 1.00 0.00 N ATOM 330 CA CYS A 24 -0.354 -2.132 2.602 1.00 0.00 C ATOM 331 C CYS A 24 -1.301 -3.094 3.325 1.00 0.00 C ATOM 332 O CYS A 24 -1.629 -2.906 4.483 1.00 0.00 O ATOM 333 CB CYS A 24 1.074 -2.687 2.603 1.00 0.00 C ATOM 334 SG CYS A 24 1.845 -2.353 1.006 1.00 0.00 S ATOM 0 H CYS A 24 0.456 -0.773 4.041 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.736 -2.005 1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.654 -2.228 3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.059 -3.760 2.795 1.00 0.00 H new ATOM 339 N SER A 25 -1.749 -4.120 2.646 1.00 0.00 N ATOM 340 CA SER A 25 -2.683 -5.091 3.282 1.00 0.00 C ATOM 341 C SER A 25 -2.295 -6.526 2.924 1.00 0.00 C ATOM 342 O SER A 25 -2.278 -6.903 1.770 1.00 0.00 O ATOM 343 CB SER A 25 -4.058 -4.751 2.709 1.00 0.00 C ATOM 344 OG SER A 25 -5.049 -4.975 3.703 1.00 0.00 O ATOM 0 H SER A 25 -1.506 -4.325 1.677 1.00 0.00 H new ATOM 0 HA SER A 25 -2.663 -5.024 4.370 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.082 -3.711 2.383 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.261 -5.365 1.832 1.00 0.00 H new ATOM 0 HG SER A 25 -5.926 -4.706 3.357 1.00 0.00 H new ATOM 350 N LYS A 26 -1.998 -7.335 3.912 1.00 0.00 N ATOM 351 CA LYS A 26 -1.631 -8.757 3.633 1.00 0.00 C ATOM 352 C LYS A 26 -2.890 -9.548 3.262 1.00 0.00 C ATOM 353 O LYS A 26 -2.859 -10.415 2.410 1.00 0.00 O ATOM 354 CB LYS A 26 -1.026 -9.285 4.937 1.00 0.00 C ATOM 355 CG LYS A 26 -0.381 -10.654 4.687 1.00 0.00 C ATOM 356 CD LYS A 26 0.902 -10.479 3.868 1.00 0.00 C ATOM 357 CE LYS A 26 0.796 -11.276 2.563 1.00 0.00 C ATOM 358 NZ LYS A 26 1.537 -12.544 2.820 1.00 0.00 N ATOM 0 H LYS A 26 -1.994 -7.072 4.897 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.931 -8.851 2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.281 -8.584 5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.799 -9.370 5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.154 -11.139 5.637 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.077 -11.303 4.156 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.063 -9.424 3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.762 -10.820 4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.245 -11.473 2.305 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.233 -10.726 1.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.508 -13.142 1.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.526 -12.326 3.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.095 -13.050 3.614 1.00 0.00 H new ATOM 372 N THR A 27 -4.002 -9.237 3.890 1.00 0.00 N ATOM 373 CA THR A 27 -5.278 -9.951 3.574 1.00 0.00 C ATOM 374 C THR A 27 -5.690 -9.658 2.130 1.00 0.00 C ATOM 375 O THR A 27 -6.099 -10.539 1.398 1.00 0.00 O ATOM 376 CB THR A 27 -6.321 -9.388 4.551 1.00 0.00 C ATOM 377 OG1 THR A 27 -5.838 -9.494 5.884 1.00 0.00 O ATOM 378 CG2 THR A 27 -7.629 -10.174 4.418 1.00 0.00 C ATOM 0 H THR A 27 -4.078 -8.517 4.609 1.00 0.00 H new ATOM 0 HA THR A 27 -5.178 -11.032 3.675 1.00 0.00 H new ATOM 0 HB THR A 27 -6.502 -8.339 4.315 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.506 -9.132 6.504 1.00 0.00 H new ATOM 0 HG21 THR A 27 -8.367 -9.772 5.112 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.004 -10.086 3.398 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.448 -11.224 4.648 1.00 0.00 H new ATOM 386 N TRP A 28 -5.579 -8.420 1.723 1.00 0.00 N ATOM 387 CA TRP A 28 -5.958 -8.045 0.326 1.00 0.00 C ATOM 388 C TRP A 28 -4.803 -8.373 -0.627 1.00 0.00 C ATOM 389 O TRP A 28 -4.998 -8.966 -1.672 1.00 0.00 O ATOM 390 CB TRP A 28 -6.206 -6.531 0.360 1.00 0.00 C ATOM 391 CG TRP A 28 -7.236 -6.181 1.398 1.00 0.00 C ATOM 392 CD1 TRP A 28 -8.076 -7.058 2.000 1.00 0.00 C ATOM 393 CD2 TRP A 28 -7.542 -4.873 1.958 1.00 0.00 C ATOM 394 NE1 TRP A 28 -8.871 -6.369 2.897 1.00 0.00 N ATOM 395 CE2 TRP A 28 -8.582 -5.020 2.906 1.00 0.00 C ATOM 396 CE3 TRP A 28 -7.023 -3.585 1.738 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -9.090 -3.927 3.609 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -7.531 -2.483 2.445 1.00 0.00 C ATOM 399 CH2 TRP A 28 -8.563 -2.656 3.378 1.00 0.00 C ATOM 0 H TRP A 28 -5.241 -7.649 2.299 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.837 -8.588 -0.022 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.273 -6.010 0.577 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.541 -6.191 -0.620 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -8.117 -8.120 1.810 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.584 -6.805 3.481 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.228 -3.442 1.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -9.885 -4.064 4.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.125 -1.498 2.269 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -8.950 -1.805 3.918 1.00 0.00 H new ATOM 410 N GLY A 29 -3.602 -7.995 -0.264 1.00 0.00 N ATOM 411 CA GLY A 29 -2.419 -8.282 -1.129 1.00 0.00 C ATOM 412 C GLY A 29 -1.972 -7.014 -1.873 1.00 0.00 C ATOM 413 O GLY A 29 -1.252 -7.095 -2.850 1.00 0.00 O ATOM 0 H GLY A 29 -3.391 -7.497 0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.599 -8.660 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.668 -9.063 -1.848 1.00 0.00 H new ATOM 417 N TRP A 30 -2.379 -5.844 -1.425 1.00 0.00 N ATOM 418 CA TRP A 30 -1.955 -4.593 -2.128 1.00 0.00 C ATOM 419 C TRP A 30 -1.881 -3.406 -1.154 1.00 0.00 C ATOM 420 O TRP A 30 -2.066 -3.553 0.037 1.00 0.00 O ATOM 421 CB TRP A 30 -3.005 -4.365 -3.232 1.00 0.00 C ATOM 422 CG TRP A 30 -4.321 -3.951 -2.646 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.569 -2.761 -2.048 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.574 -4.693 -2.612 1.00 0.00 C ATOM 425 NE1 TRP A 30 -5.885 -2.733 -1.639 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.550 -3.898 -1.965 1.00 0.00 C ATOM 427 CE3 TRP A 30 -5.955 -5.967 -3.072 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.855 -4.349 -1.781 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -7.270 -6.424 -2.889 1.00 0.00 C ATOM 430 CH2 TRP A 30 -8.219 -5.616 -2.245 1.00 0.00 C ATOM 0 H TRP A 30 -2.979 -5.706 -0.612 1.00 0.00 H new ATOM 0 HA TRP A 30 -0.954 -4.685 -2.550 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.652 -3.598 -3.921 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.133 -5.279 -3.812 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.852 -1.964 -1.914 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.316 -1.946 -1.154 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.232 -6.597 -3.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.581 -3.723 -1.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.553 -7.403 -3.246 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.229 -5.973 -2.108 1.00 0.00 H new ATOM 441 N CYS A 31 -1.605 -2.231 -1.665 1.00 0.00 N ATOM 442 CA CYS A 31 -1.504 -1.019 -0.799 1.00 0.00 C ATOM 443 C CYS A 31 -2.488 0.057 -1.263 1.00 0.00 C ATOM 444 O CYS A 31 -2.552 0.390 -2.438 1.00 0.00 O ATOM 445 CB CYS A 31 -0.063 -0.526 -0.967 1.00 0.00 C ATOM 446 SG CYS A 31 0.236 0.861 0.152 1.00 0.00 S ATOM 0 H CYS A 31 -1.444 -2.060 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.744 -1.242 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.636 -1.335 -0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.109 -0.218 -1.998 1.00 0.00 H new ATOM 451 N ALA A 32 -3.247 0.603 -0.345 1.00 0.00 N ATOM 452 CA ALA A 32 -4.234 1.668 -0.700 1.00 0.00 C ATOM 453 C ALA A 32 -4.308 2.711 0.425 1.00 0.00 C ATOM 454 O ALA A 32 -3.701 2.551 1.467 1.00 0.00 O ATOM 455 CB ALA A 32 -5.572 0.937 -0.840 1.00 0.00 C ATOM 0 H ALA A 32 -3.224 0.354 0.644 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.962 2.199 -1.612 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.352 1.652 -1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.495 0.183 -1.623 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.823 0.454 0.104 1.00 0.00 H new ATOM 461 N VAL A 33 -5.046 3.776 0.225 1.00 0.00 N ATOM 462 CA VAL A 33 -5.154 4.825 1.292 1.00 0.00 C ATOM 463 C VAL A 33 -5.920 4.269 2.501 1.00 0.00 C ATOM 464 O VAL A 33 -6.866 3.516 2.354 1.00 0.00 O ATOM 465 CB VAL A 33 -5.927 5.990 0.657 1.00 0.00 C ATOM 466 CG1 VAL A 33 -6.126 7.105 1.691 1.00 0.00 C ATOM 467 CG2 VAL A 33 -5.136 6.548 -0.529 1.00 0.00 C ATOM 0 H VAL A 33 -5.576 3.965 -0.625 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.174 5.144 1.647 1.00 0.00 H new ATOM 0 HB VAL A 33 -6.897 5.627 0.316 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.675 7.929 1.236 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.690 6.718 2.539 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.154 7.461 2.034 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.687 7.375 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.165 6.904 -0.184 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.991 5.763 -1.271 1.00 0.00 H new ATOM 477 N GLU A 34 -5.516 4.637 3.692 1.00 0.00 N ATOM 478 CA GLU A 34 -6.213 4.136 4.918 1.00 0.00 C ATOM 479 C GLU A 34 -7.587 4.802 5.055 1.00 0.00 C ATOM 480 O GLU A 34 -7.689 5.993 5.286 1.00 0.00 O ATOM 481 CB GLU A 34 -5.306 4.524 6.088 1.00 0.00 C ATOM 482 CG GLU A 34 -4.063 3.630 6.092 1.00 0.00 C ATOM 483 CD GLU A 34 -3.397 3.687 7.468 1.00 0.00 C ATOM 484 OE1 GLU A 34 -2.573 4.564 7.670 1.00 0.00 O ATOM 485 OE2 GLU A 34 -3.720 2.850 8.296 1.00 0.00 O ATOM 0 H GLU A 34 -4.731 5.264 3.869 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.384 3.060 4.881 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.013 5.571 6.003 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.845 4.419 7.030 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.340 2.603 5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.363 3.959 5.324 1.00 0.00 H new ATOM 492 N ALA A 35 -8.644 4.039 4.911 1.00 0.00 N ATOM 493 CA ALA A 35 -10.016 4.617 5.031 1.00 0.00 C ATOM 494 C ALA A 35 -10.900 3.708 5.895 1.00 0.00 C ATOM 495 O ALA A 35 -11.000 2.522 5.640 1.00 0.00 O ATOM 496 CB ALA A 35 -10.549 4.678 3.598 1.00 0.00 C ATOM 0 H ALA A 35 -8.613 3.038 4.715 1.00 0.00 H new ATOM 0 HA ALA A 35 -10.010 5.599 5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -11.557 5.093 3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -9.898 5.311 2.994 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -10.572 3.674 3.175 1.00 0.00 H new ATOM 502 N PRO A 36 -11.517 4.295 6.895 1.00 0.00 N ATOM 503 CA PRO A 36 -12.402 3.521 7.805 1.00 0.00 C ATOM 504 C PRO A 36 -13.714 3.149 7.098 1.00 0.00 C ATOM 505 O PRO A 36 -14.318 4.027 6.500 1.00 0.00 O ATOM 506 CB PRO A 36 -12.653 4.481 8.965 1.00 0.00 C ATOM 507 CG PRO A 36 -12.449 5.848 8.391 1.00 0.00 C ATOM 508 CD PRO A 36 -11.451 5.715 7.270 1.00 0.00 C ATOM 0 HA PRO A 36 -11.962 2.578 8.130 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.662 4.366 9.360 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.964 4.293 9.789 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.390 6.255 8.022 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.082 6.535 9.154 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.707 6.361 6.430 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.449 5.995 7.594 1.00 0.00 H new TER 516 PRO A 36