USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -177:sc= 0 (180deg=-0.0124) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -167:sc=-0.00593 (180deg=-0.186) USER MOD Single : A 13 GLN : amide:sc= -3.51! C(o=-3.5!,f=-7.6!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 21 LYS NZ :NH3+ 167:sc= -0.0282 (180deg=-0.191) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.0167 X(o=-0.017,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 3.475 -12.589 -3.597 1.00 0.00 N ATOM 2 CA HIS A 1 4.198 -12.283 -2.373 1.00 0.00 C ATOM 3 C HIS A 1 3.804 -13.258 -1.306 1.00 0.00 C ATOM 4 O HIS A 1 2.620 -13.547 -1.148 1.00 0.00 O ATOM 5 CB HIS A 1 3.891 -10.858 -1.886 1.00 0.00 C ATOM 6 CG HIS A 1 4.293 -9.779 -2.838 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.595 -9.426 -3.094 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.534 -8.984 -3.615 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.598 -8.453 -3.999 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.360 -8.143 -4.354 1.00 0.00 N ATOM 0 H1 HIS A 1 3.785 -11.946 -4.353 1.00 0.00 H new ATOM 0 H2 HIS A 1 3.668 -13.572 -3.878 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.454 -12.469 -3.437 1.00 0.00 H new ATOM 0 HA HIS A 1 5.265 -12.356 -2.581 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.821 -10.776 -1.694 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.399 -10.695 -0.936 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.455 -8.997 -3.658 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.487 -7.980 -4.391 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.072 -7.435 -5.029 1.00 0.00 H new ATOM 20 N GLY A 2 4.787 -13.792 -0.596 1.00 0.00 N ATOM 21 CA GLY A 2 4.507 -14.674 0.518 1.00 0.00 C ATOM 22 C GLY A 2 3.909 -13.881 1.646 1.00 0.00 C ATOM 23 O GLY A 2 2.983 -14.326 2.323 1.00 0.00 O ATOM 0 H GLY A 2 5.778 -13.629 -0.773 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.820 -15.462 0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.424 -15.162 0.848 1.00 0.00 H new ATOM 27 N GLU A 3 4.439 -12.707 1.829 1.00 0.00 N ATOM 28 CA GLU A 3 3.915 -11.746 2.747 1.00 0.00 C ATOM 29 C GLU A 3 4.126 -10.382 2.122 1.00 0.00 C ATOM 30 O GLU A 3 5.031 -10.225 1.299 1.00 0.00 O ATOM 31 CB GLU A 3 4.602 -11.834 4.108 1.00 0.00 C ATOM 32 CG GLU A 3 3.986 -10.911 5.138 1.00 0.00 C ATOM 33 CD GLU A 3 4.616 -11.024 6.472 1.00 0.00 C ATOM 34 OE1 GLU A 3 4.179 -11.866 7.268 1.00 0.00 O ATOM 35 OE2 GLU A 3 5.556 -10.261 6.768 1.00 0.00 O ATOM 0 H GLU A 3 5.269 -12.386 1.330 1.00 0.00 H new ATOM 0 HA GLU A 3 2.857 -11.934 2.928 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.550 -12.861 4.470 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.658 -11.589 3.993 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.069 -9.881 4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.922 -11.133 5.226 1.00 0.00 H new ATOM 42 N GLY A 4 3.298 -9.429 2.461 1.00 0.00 N ATOM 43 CA GLY A 4 3.415 -8.129 1.862 1.00 0.00 C ATOM 44 C GLY A 4 2.659 -8.116 0.568 1.00 0.00 C ATOM 45 O GLY A 4 3.153 -7.664 -0.459 1.00 0.00 O ATOM 0 H GLY A 4 2.544 -9.528 3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.021 -7.368 2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.464 -7.888 1.687 1.00 0.00 H new ATOM 49 N THR A 5 1.472 -8.646 0.626 1.00 0.00 N ATOM 50 CA THR A 5 0.613 -8.793 -0.515 1.00 0.00 C ATOM 51 C THR A 5 0.084 -7.436 -0.971 1.00 0.00 C ATOM 52 O THR A 5 -0.154 -7.206 -2.167 1.00 0.00 O ATOM 53 CB THR A 5 -0.568 -9.700 -0.124 1.00 0.00 C ATOM 54 OG1 THR A 5 -0.052 -10.891 0.509 1.00 0.00 O ATOM 55 CG2 THR A 5 -1.406 -10.083 -1.343 1.00 0.00 C ATOM 0 H THR A 5 1.063 -8.998 1.492 1.00 0.00 H new ATOM 0 HA THR A 5 1.178 -9.234 -1.337 1.00 0.00 H new ATOM 0 HB THR A 5 -1.214 -9.155 0.564 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.797 -11.475 0.764 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.231 -10.723 -1.031 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.803 -9.181 -1.809 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.783 -10.618 -2.060 1.00 0.00 H new ATOM 63 N PHE A 6 -0.072 -6.534 -0.042 1.00 0.00 N ATOM 64 CA PHE A 6 -0.644 -5.284 -0.366 1.00 0.00 C ATOM 65 C PHE A 6 0.316 -4.170 -0.023 1.00 0.00 C ATOM 66 O PHE A 6 0.539 -3.847 1.143 1.00 0.00 O ATOM 67 CB PHE A 6 -1.973 -5.121 0.359 1.00 0.00 C ATOM 68 CG PHE A 6 -2.933 -4.204 -0.333 1.00 0.00 C ATOM 69 CD1 PHE A 6 -3.377 -4.513 -1.603 1.00 0.00 C ATOM 70 CD2 PHE A 6 -3.397 -3.058 0.271 1.00 0.00 C ATOM 71 CE1 PHE A 6 -4.262 -3.703 -2.261 1.00 0.00 C ATOM 72 CE2 PHE A 6 -4.296 -2.233 -0.384 1.00 0.00 C ATOM 73 CZ PHE A 6 -4.728 -2.558 -1.654 1.00 0.00 C ATOM 0 H PHE A 6 0.191 -6.652 0.936 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.837 -5.238 -1.438 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.438 -6.101 0.470 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.784 -4.742 1.363 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.019 -5.410 -2.086 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.058 -2.800 1.263 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.595 -3.961 -3.255 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.658 -1.337 0.098 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.428 -1.917 -2.169 1.00 0.00 H new ATOM 83 N THR A 7 0.921 -3.623 -1.032 1.00 0.00 N ATOM 84 CA THR A 7 1.842 -2.533 -0.862 1.00 0.00 C ATOM 85 C THR A 7 1.058 -1.223 -0.977 1.00 0.00 C ATOM 86 O THR A 7 1.485 -0.178 -0.509 1.00 0.00 O ATOM 87 CB THR A 7 3.009 -2.599 -1.902 1.00 0.00 C ATOM 88 OG1 THR A 7 4.058 -1.671 -1.559 1.00 0.00 O ATOM 89 CG2 THR A 7 2.515 -2.314 -3.320 1.00 0.00 C ATOM 0 H THR A 7 0.792 -3.918 -2.000 1.00 0.00 H new ATOM 0 HA THR A 7 2.308 -2.596 0.121 1.00 0.00 H new ATOM 0 HB THR A 7 3.406 -3.614 -1.873 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.777 -1.731 -2.222 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.353 -2.369 -4.015 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.764 -3.053 -3.599 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.076 -1.317 -3.359 1.00 0.00 H new ATOM 97 N SER A 8 -0.137 -1.321 -1.536 1.00 0.00 N ATOM 98 CA SER A 8 -1.021 -0.192 -1.694 1.00 0.00 C ATOM 99 C SER A 8 -1.833 0.061 -0.400 1.00 0.00 C ATOM 100 O SER A 8 -2.890 0.711 -0.414 1.00 0.00 O ATOM 101 CB SER A 8 -1.933 -0.442 -2.893 1.00 0.00 C ATOM 102 OG SER A 8 -1.155 -0.715 -4.061 1.00 0.00 O ATOM 0 H SER A 8 -0.518 -2.197 -1.894 1.00 0.00 H new ATOM 0 HA SER A 8 -0.436 0.709 -1.878 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.596 -1.282 -2.685 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.566 0.429 -3.065 1.00 0.00 H new ATOM 0 HG SER A 8 -1.752 -0.875 -4.822 1.00 0.00 H new ATOM 108 N ASP A 9 -1.277 -0.406 0.702 1.00 0.00 N ATOM 109 CA ASP A 9 -1.855 -0.303 2.040 1.00 0.00 C ATOM 110 C ASP A 9 -2.107 1.141 2.409 1.00 0.00 C ATOM 111 O ASP A 9 -1.260 1.999 2.160 1.00 0.00 O ATOM 112 CB ASP A 9 -0.879 -0.872 3.029 1.00 0.00 C ATOM 113 CG ASP A 9 -1.407 -0.879 4.445 1.00 0.00 C ATOM 114 OD1 ASP A 9 -2.116 -1.833 4.832 1.00 0.00 O ATOM 115 OD2 ASP A 9 -1.141 0.070 5.187 1.00 0.00 O ATOM 0 H ASP A 9 -0.377 -0.886 0.696 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.800 -0.847 2.054 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.627 -1.891 2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.044 -0.293 2.994 1.00 0.00 H new ATOM 120 N CYS A 10 -3.231 1.391 3.043 1.00 0.00 N ATOM 121 CA CYS A 10 -3.659 2.733 3.397 1.00 0.00 C ATOM 122 C CYS A 10 -2.619 3.479 4.244 1.00 0.00 C ATOM 123 O CYS A 10 -2.396 4.684 4.038 1.00 0.00 O ATOM 124 CB CYS A 10 -5.005 2.706 4.121 1.00 0.00 C ATOM 125 SG CYS A 10 -5.791 4.329 4.202 1.00 0.00 S ATOM 0 H CYS A 10 -3.883 0.662 3.332 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.769 3.279 2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.672 2.010 3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.860 2.327 5.133 1.00 0.00 H new ATOM 130 N SER A 11 -1.919 2.764 5.129 1.00 0.00 N ATOM 131 CA SER A 11 -0.956 3.410 5.988 1.00 0.00 C ATOM 132 C SER A 11 0.249 3.875 5.186 1.00 0.00 C ATOM 133 O SER A 11 0.792 4.953 5.421 1.00 0.00 O ATOM 134 CB SER A 11 -0.541 2.496 7.133 1.00 0.00 C ATOM 135 OG SER A 11 -1.678 2.100 7.911 1.00 0.00 O ATOM 0 H SER A 11 -2.007 1.756 5.260 1.00 0.00 H new ATOM 0 HA SER A 11 -1.427 4.289 6.427 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.042 1.612 6.735 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.179 3.009 7.770 1.00 0.00 H new ATOM 0 HG SER A 11 -1.387 1.512 8.639 1.00 0.00 H new ATOM 141 N LYS A 12 0.605 3.094 4.185 1.00 0.00 N ATOM 142 CA LYS A 12 1.727 3.410 3.335 1.00 0.00 C ATOM 143 C LYS A 12 1.395 4.581 2.468 1.00 0.00 C ATOM 144 O LYS A 12 2.225 5.419 2.219 1.00 0.00 O ATOM 145 CB LYS A 12 2.090 2.227 2.485 1.00 0.00 C ATOM 146 CG LYS A 12 2.419 1.053 3.325 1.00 0.00 C ATOM 147 CD LYS A 12 2.716 -0.157 2.516 1.00 0.00 C ATOM 148 CE LYS A 12 2.853 -1.323 3.434 1.00 0.00 C ATOM 149 NZ LYS A 12 4.030 -1.211 4.326 1.00 0.00 N ATOM 0 H LYS A 12 0.125 2.228 3.942 1.00 0.00 H new ATOM 0 HA LYS A 12 2.582 3.662 3.963 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.261 1.983 1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.942 2.477 1.852 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.279 1.288 3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.585 0.843 3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.918 -0.335 1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.634 -0.015 1.946 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.951 -1.412 4.039 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.934 -2.237 2.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.208 -2.128 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.863 -0.934 3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.846 -0.492 5.054 1.00 0.00 H new ATOM 163 N GLN A 13 0.151 4.651 2.042 1.00 0.00 N ATOM 164 CA GLN A 13 -0.303 5.756 1.212 1.00 0.00 C ATOM 165 C GLN A 13 -0.224 7.062 1.968 1.00 0.00 C ATOM 166 O GLN A 13 0.104 8.105 1.389 1.00 0.00 O ATOM 167 CB GLN A 13 -1.712 5.515 0.690 1.00 0.00 C ATOM 168 CG GLN A 13 -1.930 4.120 0.111 1.00 0.00 C ATOM 169 CD GLN A 13 -0.912 3.683 -0.949 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.239 4.090 -0.967 1.00 0.00 O ATOM 171 NE2 GLN A 13 -1.327 2.834 -1.810 1.00 0.00 N ATOM 0 H GLN A 13 -0.566 3.958 2.255 1.00 0.00 H new ATOM 0 HA GLN A 13 0.362 5.820 0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.421 5.675 1.502 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.935 6.255 -0.079 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.911 3.399 0.928 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.927 4.079 -0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.292 2.506 -1.778 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.693 2.485 -2.528 1.00 0.00 H new ATOM 180 N CYS A 14 -0.503 7.007 3.251 1.00 0.00 N ATOM 181 CA CYS A 14 -0.368 8.163 4.108 1.00 0.00 C ATOM 182 C CYS A 14 1.102 8.448 4.375 1.00 0.00 C ATOM 183 O CYS A 14 1.510 9.591 4.435 1.00 0.00 O ATOM 184 CB CYS A 14 -1.124 7.973 5.417 1.00 0.00 C ATOM 185 SG CYS A 14 -2.931 7.852 5.224 1.00 0.00 S ATOM 0 H CYS A 14 -0.828 6.165 3.727 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.806 9.019 3.595 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.761 7.069 5.906 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.896 8.807 6.080 1.00 0.00 H new ATOM 190 N GLU A 15 1.894 7.388 4.483 1.00 0.00 N ATOM 191 CA GLU A 15 3.328 7.491 4.715 1.00 0.00 C ATOM 192 C GLU A 15 4.025 8.111 3.494 1.00 0.00 C ATOM 193 O GLU A 15 4.952 8.911 3.629 1.00 0.00 O ATOM 194 CB GLU A 15 3.870 6.087 4.979 1.00 0.00 C ATOM 195 CG GLU A 15 5.356 5.997 5.186 1.00 0.00 C ATOM 196 CD GLU A 15 5.799 4.587 5.445 1.00 0.00 C ATOM 197 OE1 GLU A 15 5.632 4.108 6.570 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.352 3.939 4.536 1.00 0.00 O ATOM 0 H GLU A 15 1.557 6.428 4.412 1.00 0.00 H new ATOM 0 HA GLU A 15 3.522 8.135 5.573 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.372 5.684 5.861 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.598 5.447 4.139 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.870 6.383 4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.645 6.629 6.026 1.00 0.00 H new ATOM 205 N GLU A 16 3.528 7.787 2.318 1.00 0.00 N ATOM 206 CA GLU A 16 4.024 8.362 1.083 1.00 0.00 C ATOM 207 C GLU A 16 3.510 9.789 0.962 1.00 0.00 C ATOM 208 O GLU A 16 4.144 10.648 0.354 1.00 0.00 O ATOM 209 CB GLU A 16 3.543 7.549 -0.131 1.00 0.00 C ATOM 210 CG GLU A 16 4.048 6.110 -0.219 1.00 0.00 C ATOM 211 CD GLU A 16 5.540 6.008 -0.380 1.00 0.00 C ATOM 212 OE1 GLU A 16 6.076 6.458 -1.423 1.00 0.00 O ATOM 213 OE2 GLU A 16 6.213 5.458 0.500 1.00 0.00 O ATOM 0 H GLU A 16 2.769 7.118 2.191 1.00 0.00 H new ATOM 0 HA GLU A 16 5.114 8.348 1.102 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.453 7.530 -0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.845 8.074 -1.037 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.750 5.573 0.681 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.565 5.614 -1.061 1.00 0.00 H new ATOM 220 N GLY A 17 2.368 10.030 1.559 1.00 0.00 N ATOM 221 CA GLY A 17 1.754 11.328 1.497 1.00 0.00 C ATOM 222 C GLY A 17 0.969 11.491 0.223 1.00 0.00 C ATOM 223 O GLY A 17 0.921 12.575 -0.352 1.00 0.00 O ATOM 0 H GLY A 17 1.845 9.338 2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.095 11.464 2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.521 12.101 1.558 1.00 0.00 H new ATOM 227 N ILE A 18 0.366 10.410 -0.230 1.00 0.00 N ATOM 228 CA ILE A 18 -0.409 10.448 -1.442 1.00 0.00 C ATOM 229 C ILE A 18 -1.889 10.547 -1.086 1.00 0.00 C ATOM 230 O ILE A 18 -2.447 11.623 -1.048 1.00 0.00 O ATOM 231 CB ILE A 18 -0.159 9.202 -2.362 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.334 9.018 -2.627 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.890 9.361 -3.697 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.660 7.792 -3.456 1.00 0.00 C ATOM 0 H ILE A 18 0.401 9.498 0.226 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.093 11.324 -2.009 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.543 8.324 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.715 9.902 -3.138 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.857 8.950 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.704 8.486 -4.320 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.961 9.456 -3.516 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.527 10.254 -4.207 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.738 7.728 -3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.311 6.899 -2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.166 7.866 -4.425 1.00 0.00 H new ATOM 246 N GLY A 19 -2.507 9.414 -0.787 1.00 0.00 N ATOM 247 CA GLY A 19 -3.931 9.386 -0.450 1.00 0.00 C ATOM 248 C GLY A 19 -4.837 9.502 -1.677 1.00 0.00 C ATOM 249 O GLY A 19 -6.035 9.260 -1.605 1.00 0.00 O ATOM 0 H GLY A 19 -2.050 8.502 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.156 8.458 0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.152 10.203 0.237 1.00 0.00 H new ATOM 253 N HIS A 20 -4.251 9.827 -2.797 1.00 0.00 N ATOM 254 CA HIS A 20 -4.958 9.972 -4.042 1.00 0.00 C ATOM 255 C HIS A 20 -5.150 8.609 -4.657 1.00 0.00 C ATOM 256 O HIS A 20 -4.173 7.895 -4.881 1.00 0.00 O ATOM 257 CB HIS A 20 -4.151 10.853 -4.981 1.00 0.00 C ATOM 258 CG HIS A 20 -4.837 11.171 -6.283 1.00 0.00 C ATOM 259 ND1 HIS A 20 -4.369 10.786 -7.521 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.972 11.869 -6.516 1.00 0.00 C ATOM 261 CE1 HIS A 20 -5.210 11.248 -8.448 1.00 0.00 C ATOM 262 NE2 HIS A 20 -6.211 11.914 -7.889 1.00 0.00 N ATOM 0 H HIS A 20 -3.249 10.002 -2.872 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.930 10.434 -3.867 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.917 11.787 -4.471 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.203 10.361 -5.195 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.595 12.320 -5.758 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.091 11.099 -9.511 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.993 12.365 -8.364 1.00 0.00 H new ATOM 270 N LYS A 21 -6.414 8.276 -4.925 1.00 0.00 N ATOM 271 CA LYS A 21 -6.866 6.970 -5.446 1.00 0.00 C ATOM 272 C LYS A 21 -7.032 6.003 -4.315 1.00 0.00 C ATOM 273 O LYS A 21 -7.249 4.799 -4.521 1.00 0.00 O ATOM 274 CB LYS A 21 -5.982 6.390 -6.573 1.00 0.00 C ATOM 275 CG LYS A 21 -5.873 7.277 -7.804 1.00 0.00 C ATOM 276 CD LYS A 21 -5.039 6.627 -8.903 1.00 0.00 C ATOM 277 CE LYS A 21 -5.721 5.396 -9.500 1.00 0.00 C ATOM 278 NZ LYS A 21 -7.021 5.722 -10.139 1.00 0.00 N ATOM 0 H LYS A 21 -7.185 8.928 -4.782 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.831 7.142 -5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.982 6.212 -6.179 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.384 5.422 -6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.871 7.492 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.426 8.231 -7.525 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.853 7.355 -9.693 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.068 6.341 -8.498 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.061 4.941 -10.238 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.880 4.656 -8.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.337 4.915 -10.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.729 5.922 -9.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.909 6.558 -10.748 1.00 0.00 H new ATOM 292 N TYR A 22 -6.969 6.541 -3.110 1.00 0.00 N ATOM 293 CA TYR A 22 -7.107 5.778 -1.902 1.00 0.00 C ATOM 294 C TYR A 22 -8.163 6.496 -1.064 1.00 0.00 C ATOM 295 O TYR A 22 -7.847 7.348 -0.234 1.00 0.00 O ATOM 296 CB TYR A 22 -5.748 5.687 -1.161 1.00 0.00 C ATOM 297 CG TYR A 22 -4.585 5.408 -2.104 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.596 4.308 -2.935 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.530 6.297 -2.217 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.592 4.084 -3.838 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.513 6.094 -3.126 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.550 4.980 -3.935 1.00 0.00 C ATOM 303 OH TYR A 22 -1.555 4.760 -4.844 1.00 0.00 O ATOM 0 H TYR A 22 -6.818 7.537 -2.951 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.413 4.751 -2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.565 6.621 -0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.800 4.898 -0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.415 3.607 -2.872 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.503 7.168 -1.580 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.617 3.209 -4.471 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.698 6.799 -3.202 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.896 5.483 -4.789 1.00 0.00 H new ATOM 313 N PRO A 23 -9.448 6.167 -1.305 1.00 0.00 N ATOM 314 CA PRO A 23 -10.618 6.924 -0.782 1.00 0.00 C ATOM 315 C PRO A 23 -10.793 6.903 0.736 1.00 0.00 C ATOM 316 O PRO A 23 -11.686 7.547 1.273 1.00 0.00 O ATOM 317 CB PRO A 23 -11.811 6.252 -1.466 1.00 0.00 C ATOM 318 CG PRO A 23 -11.341 4.881 -1.792 1.00 0.00 C ATOM 319 CD PRO A 23 -9.879 5.003 -2.109 1.00 0.00 C ATOM 0 HA PRO A 23 -10.499 7.986 -0.997 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.680 6.226 -0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.107 6.793 -2.365 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.502 4.205 -0.953 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.890 4.473 -2.640 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.332 4.101 -1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.711 5.166 -3.174 1.00 0.00 H new ATOM 327 N PHE A 24 -9.971 6.172 1.406 1.00 0.00 N ATOM 328 CA PHE A 24 -10.041 6.062 2.841 1.00 0.00 C ATOM 329 C PHE A 24 -8.731 6.465 3.487 1.00 0.00 C ATOM 330 O PHE A 24 -8.537 6.285 4.688 1.00 0.00 O ATOM 331 CB PHE A 24 -10.483 4.641 3.251 1.00 0.00 C ATOM 332 CG PHE A 24 -9.903 3.564 2.381 1.00 0.00 C ATOM 333 CD1 PHE A 24 -8.630 3.081 2.591 1.00 0.00 C ATOM 334 CD2 PHE A 24 -10.638 3.065 1.320 1.00 0.00 C ATOM 335 CE1 PHE A 24 -8.102 2.119 1.762 1.00 0.00 C ATOM 336 CE2 PHE A 24 -10.117 2.113 0.489 1.00 0.00 C ATOM 337 CZ PHE A 24 -8.846 1.638 0.708 1.00 0.00 C ATOM 0 H PHE A 24 -9.222 5.626 0.980 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.796 6.758 3.207 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -10.189 4.461 4.285 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.571 4.582 3.214 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.042 3.461 3.413 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.638 3.433 1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.105 1.741 1.937 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -10.702 1.735 -0.337 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.430 0.887 0.053 1.00 0.00 H new ATOM 347 N CYS A 25 -7.853 7.047 2.705 1.00 0.00 N ATOM 348 CA CYS A 25 -6.562 7.445 3.209 1.00 0.00 C ATOM 349 C CYS A 25 -6.413 8.948 3.135 1.00 0.00 C ATOM 350 O CYS A 25 -5.887 9.490 2.159 1.00 0.00 O ATOM 351 CB CYS A 25 -5.444 6.772 2.426 1.00 0.00 C ATOM 352 SG CYS A 25 -5.619 4.967 2.285 1.00 0.00 S ATOM 0 H CYS A 25 -8.009 7.255 1.719 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.491 7.131 4.250 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.406 7.202 1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.492 6.998 2.906 1.00 0.00 H new ATOM 357 N HIS A 26 -6.963 9.621 4.102 1.00 0.00 N ATOM 358 CA HIS A 26 -6.858 11.051 4.188 1.00 0.00 C ATOM 359 C HIS A 26 -5.945 11.399 5.331 1.00 0.00 C ATOM 360 O HIS A 26 -6.341 11.345 6.496 1.00 0.00 O ATOM 361 CB HIS A 26 -8.234 11.700 4.357 1.00 0.00 C ATOM 362 CG HIS A 26 -9.154 11.483 3.195 1.00 0.00 C ATOM 363 ND1 HIS A 26 -10.062 10.451 3.115 1.00 0.00 N ATOM 364 CD2 HIS A 26 -9.286 12.187 2.049 1.00 0.00 C ATOM 365 CE1 HIS A 26 -10.699 10.550 1.949 1.00 0.00 C ATOM 366 NE2 HIS A 26 -10.268 11.592 1.258 1.00 0.00 N ATOM 0 H HIS A 26 -7.499 9.194 4.857 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.440 11.440 3.260 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -8.703 11.305 5.258 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.103 12.771 4.509 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -8.721 13.070 1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -11.466 9.869 1.612 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -10.587 11.897 0.338 1.00 0.00 H new ATOM 374 N CYS A 27 -4.729 11.718 5.014 1.00 0.00 N ATOM 375 CA CYS A 27 -3.733 11.984 6.024 1.00 0.00 C ATOM 376 C CYS A 27 -2.959 13.248 5.692 1.00 0.00 C ATOM 377 O CYS A 27 -1.793 13.404 6.065 1.00 0.00 O ATOM 378 CB CYS A 27 -2.795 10.787 6.111 1.00 0.00 C ATOM 379 SG CYS A 27 -3.626 9.206 6.571 1.00 0.00 S ATOM 0 H CYS A 27 -4.392 11.803 4.055 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.220 12.138 6.987 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.300 10.657 5.149 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.017 11.002 6.844 1.00 0.00 H new ATOM 384 N ARG A 28 -3.627 14.149 5.023 1.00 0.00 N ATOM 385 CA ARG A 28 -3.055 15.413 4.615 1.00 0.00 C ATOM 386 C ARG A 28 -2.959 16.356 5.812 1.00 0.00 C ATOM 387 O ARG A 28 -1.879 16.594 6.338 1.00 0.00 O ATOM 388 CB ARG A 28 -3.906 16.036 3.516 1.00 0.00 C ATOM 389 CG ARG A 28 -4.115 15.118 2.337 1.00 0.00 C ATOM 390 CD ARG A 28 -4.992 15.741 1.289 1.00 0.00 C ATOM 391 NE ARG A 28 -6.307 16.119 1.810 1.00 0.00 N ATOM 392 CZ ARG A 28 -7.413 16.263 1.075 1.00 0.00 C ATOM 393 NH1 ARG A 28 -7.388 16.082 -0.248 1.00 0.00 N ATOM 394 NH2 ARG A 28 -8.538 16.607 1.668 1.00 0.00 N ATOM 0 H ARG A 28 -4.599 14.028 4.740 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.051 15.241 4.227 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.876 16.314 3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.430 16.955 3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.150 14.865 1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.564 14.185 2.678 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.498 16.624 0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.120 15.041 0.463 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.385 16.286 2.813 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.515 15.830 -0.712 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.242 16.196 -0.795 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.557 16.760 2.676 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.390 16.720 1.119 1.00 0.00 H new HETATM 408 N NH2 A 29 -4.081 16.895 6.230 1.00 0.00 N TER 411 NH2 A 29