USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 221 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 4 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0201 X(o=-0.02,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 17.574 12.880 19.238 1.00 0.00 N ATOM 34 CA CYS A 3 17.939 13.910 18.268 1.00 0.00 C ATOM 35 C CYS A 3 17.149 13.851 16.951 1.00 0.00 C ATOM 36 O CYS A 3 16.766 12.785 16.452 1.00 0.00 O ATOM 37 CB CYS A 3 19.427 13.759 17.908 1.00 0.00 C ATOM 38 SG CYS A 3 20.625 14.386 19.105 1.00 0.00 S ATOM 0 HA CYS A 3 17.709 14.860 18.750 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.631 12.701 17.746 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.599 14.266 16.958 1.00 0.00 H new ATOM 43 N ASN A 4 16.971 15.026 16.352 1.00 0.00 N ATOM 44 CA ASN A 4 16.586 15.199 14.953 1.00 0.00 C ATOM 45 C ASN A 4 17.861 15.338 14.111 1.00 0.00 C ATOM 46 O ASN A 4 18.930 15.637 14.646 1.00 0.00 O ATOM 47 CB ASN A 4 15.710 16.441 14.796 1.00 0.00 C ATOM 48 CG ASN A 4 14.293 16.084 15.128 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.537 15.598 14.299 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.944 16.200 16.373 1.00 0.00 N ATOM 0 H ASN A 4 17.095 15.912 16.842 1.00 0.00 H new ATOM 0 HA ASN A 4 16.013 14.335 14.617 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.062 17.236 15.454 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.774 16.820 13.776 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.023 15.883 16.676 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.591 16.608 17.048 1.00 0.00 H new ATOM 57 N LEU A 5 17.744 15.244 12.789 1.00 0.00 N ATOM 58 CA LEU A 5 18.839 15.573 11.881 1.00 0.00 C ATOM 59 C LEU A 5 18.306 16.296 10.645 1.00 0.00 C ATOM 60 O LEU A 5 18.700 17.437 10.430 1.00 0.00 O ATOM 61 CB LEU A 5 19.664 14.307 11.605 1.00 0.00 C ATOM 62 CG LEU A 5 21.164 14.521 11.354 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.433 15.290 10.065 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.897 15.190 12.521 1.00 0.00 C ATOM 0 H LEU A 5 16.892 14.939 12.319 1.00 0.00 H new ATOM 0 HA LEU A 5 19.531 16.283 12.333 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.551 13.632 12.453 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.239 13.803 10.737 1.00 0.00 H new ATOM 0 HG LEU A 5 21.568 13.514 11.254 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.508 15.415 9.933 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.026 14.736 9.219 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.958 16.269 10.120 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.951 15.307 12.269 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.458 16.169 12.713 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.804 14.570 13.413 1.00 0.00 H new ATOM 76 N ARG A 6 17.312 15.737 9.940 1.00 0.00 N ATOM 77 CA ARG A 6 16.598 16.462 8.871 1.00 0.00 C ATOM 78 C ARG A 6 15.916 17.736 9.393 1.00 0.00 C ATOM 79 O ARG A 6 16.277 18.825 8.960 1.00 0.00 O ATOM 80 CB ARG A 6 15.686 15.523 8.041 1.00 0.00 C ATOM 81 CG ARG A 6 14.611 14.750 8.830 1.00 0.00 C ATOM 82 CD ARG A 6 13.820 13.734 7.996 1.00 0.00 C ATOM 83 NE ARG A 6 12.995 14.377 6.962 1.00 0.00 N ATOM 84 CZ ARG A 6 11.907 13.898 6.388 1.00 0.00 C ATOM 85 NH1 ARG A 6 11.318 12.788 6.724 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 11.361 14.548 5.410 1.00 0.00 N ATOM 0 H ARG A 6 16.981 14.784 10.089 1.00 0.00 H new ATOM 0 HA ARG A 6 17.338 16.824 8.157 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.188 16.117 7.275 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.317 14.801 7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.091 14.227 9.657 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.914 15.465 9.266 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.513 13.038 7.523 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.180 13.147 8.655 1.00 0.00 H new ATOM 0 HE ARG A 6 13.299 15.300 6.652 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.696 12.219 7.482 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.478 12.486 6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.772 15.424 5.088 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.520 14.184 4.962 1.00 0.00 H new ATOM 100 N ARG A 7 15.032 17.652 10.397 1.00 0.00 N ATOM 101 CA ARG A 7 14.358 18.834 10.986 1.00 0.00 C ATOM 102 C ARG A 7 15.334 19.768 11.715 1.00 0.00 C ATOM 103 O ARG A 7 15.222 20.988 11.590 1.00 0.00 O ATOM 104 CB ARG A 7 13.230 18.391 11.931 1.00 0.00 C ATOM 105 CG ARG A 7 12.055 17.722 11.196 1.00 0.00 C ATOM 106 CD ARG A 7 10.974 17.221 12.163 1.00 0.00 C ATOM 107 NE ARG A 7 10.448 18.311 13.005 1.00 0.00 N ATOM 108 CZ ARG A 7 10.113 18.248 14.276 1.00 0.00 C ATOM 109 NH1 ARG A 7 10.074 17.128 14.941 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.823 19.347 14.905 1.00 0.00 N ATOM 0 H ARG A 7 14.760 16.768 10.828 1.00 0.00 H new ATOM 0 HA ARG A 7 13.933 19.403 10.159 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.633 17.696 12.668 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.862 19.258 12.479 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.614 18.433 10.498 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.428 16.885 10.606 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.158 16.773 11.596 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.388 16.438 12.798 1.00 0.00 H new ATOM 0 HE ARG A 7 10.330 19.217 12.551 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.309 16.251 14.477 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.808 17.129 15.926 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.857 20.240 14.413 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.561 19.317 15.890 1.00 0.00 H new ATOM 124 N CYS A 8 16.319 19.184 12.404 1.00 0.00 N ATOM 125 CA CYS A 8 17.384 19.922 13.107 1.00 0.00 C ATOM 126 C CYS A 8 18.217 20.785 12.142 1.00 0.00 C ATOM 127 O CYS A 8 18.386 21.983 12.374 1.00 0.00 O ATOM 128 CB CYS A 8 18.266 18.928 13.884 1.00 0.00 C ATOM 129 SG CYS A 8 19.765 19.573 14.694 1.00 0.00 S ATOM 0 H CYS A 8 16.404 18.171 12.493 1.00 0.00 H new ATOM 0 HA CYS A 8 16.922 20.612 13.813 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.647 18.459 14.649 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.571 18.141 13.194 1.00 0.00 H new ATOM 134 N GLU A 9 18.694 20.221 11.025 1.00 0.00 N ATOM 135 CA GLU A 9 19.428 20.996 10.025 1.00 0.00 C ATOM 136 C GLU A 9 18.568 22.089 9.393 1.00 0.00 C ATOM 137 O GLU A 9 19.072 23.196 9.248 1.00 0.00 O ATOM 138 CB GLU A 9 20.033 20.113 8.923 1.00 0.00 C ATOM 139 CG GLU A 9 21.319 19.408 9.384 1.00 0.00 C ATOM 140 CD GLU A 9 22.230 18.977 8.222 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.881 19.160 7.029 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.386 18.565 8.478 1.00 0.00 O1- ATOM 0 H GLU A 9 18.584 19.234 10.794 1.00 0.00 H new ATOM 0 HA GLU A 9 20.245 21.470 10.570 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.301 19.366 8.616 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.250 20.725 8.048 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.874 20.076 10.043 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.052 18.530 9.972 1.00 0.00 H new ATOM 149 N LEU A 10 17.291 21.853 9.075 1.00 0.00 N ATOM 150 CA LEU A 10 16.424 22.910 8.527 1.00 0.00 C ATOM 151 C LEU A 10 16.313 24.107 9.483 1.00 0.00 C ATOM 152 O LEU A 10 16.499 25.251 9.057 1.00 0.00 O ATOM 153 CB LEU A 10 15.032 22.346 8.193 1.00 0.00 C ATOM 154 CG LEU A 10 15.042 21.279 7.088 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.650 20.669 6.951 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.457 21.842 5.729 1.00 0.00 C ATOM 0 H LEU A 10 16.834 20.948 9.185 1.00 0.00 H new ATOM 0 HA LEU A 10 16.884 23.271 7.607 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.599 21.916 9.096 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.382 23.166 7.887 1.00 0.00 H new ATOM 0 HG LEU A 10 15.775 20.528 7.382 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.660 19.912 6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.360 20.209 7.895 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.934 21.450 6.693 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.447 21.044 4.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.759 22.625 5.431 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.462 22.259 5.799 1.00 0.00 H new ATOM 168 N SER A 11 16.092 23.848 10.774 1.00 0.00 N ATOM 169 CA SER A 11 15.996 24.887 11.812 1.00 0.00 C ATOM 170 C SER A 11 17.299 25.671 12.029 1.00 0.00 C ATOM 171 O SER A 11 17.239 26.865 12.337 1.00 0.00 O ATOM 172 CB SER A 11 15.558 24.261 13.137 1.00 0.00 C ATOM 173 OG SER A 11 14.229 23.785 13.033 1.00 0.00 O ATOM 0 H SER A 11 15.973 22.902 11.136 1.00 0.00 H new ATOM 0 HA SER A 11 15.255 25.602 11.455 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.227 23.441 13.400 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.627 24.998 13.937 1.00 0.00 H new ATOM 0 HG SER A 11 13.957 23.384 13.885 1.00 0.00 H new ATOM 179 N CYS A 12 18.467 25.040 11.852 1.00 0.00 N ATOM 180 CA CYS A 12 19.769 25.712 11.943 1.00 0.00 C ATOM 181 C CYS A 12 20.172 26.433 10.641 1.00 0.00 C ATOM 182 O CYS A 12 20.545 27.610 10.669 1.00 0.00 O ATOM 183 CB CYS A 12 20.847 24.701 12.355 1.00 0.00 C ATOM 184 SG CYS A 12 20.608 23.865 13.946 1.00 0.00 S ATOM 0 H CYS A 12 18.535 24.044 11.641 1.00 0.00 H new ATOM 0 HA CYS A 12 19.677 26.487 12.704 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.916 23.940 11.577 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.806 25.218 12.382 1.00 0.00 H new ATOM 189 N ARG A 13 20.051 25.767 9.484 1.00 0.00 N ATOM 190 CA ARG A 13 20.368 26.319 8.156 1.00 0.00 C ATOM 191 C ARG A 13 19.483 27.522 7.806 1.00 0.00 C ATOM 192 O ARG A 13 19.895 28.363 7.010 1.00 0.00 O ATOM 193 CB ARG A 13 20.287 25.226 7.076 1.00 0.00 C ATOM 194 CG ARG A 13 21.392 24.163 7.227 1.00 0.00 C ATOM 195 CD ARG A 13 21.376 23.179 6.052 1.00 0.00 C ATOM 196 NE ARG A 13 22.259 22.022 6.285 1.00 0.00 N ATOM 197 CZ ARG A 13 23.533 21.859 5.967 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.283 22.778 5.435 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 24.097 20.711 6.178 1.00 0.00 N ATOM 0 H ARG A 13 19.721 24.803 9.443 1.00 0.00 H new ATOM 0 HA ARG A 13 21.394 26.685 8.190 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.312 24.741 7.127 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.363 25.687 6.091 1.00 0.00 H new ATOM 0 HG2 ARG A 13 22.365 24.651 7.283 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.253 23.620 8.162 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.357 22.829 5.887 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.687 23.695 5.144 1.00 0.00 H new ATOM 0 HE ARG A 13 21.824 21.231 6.761 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.895 23.700 5.235 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.259 22.577 5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.559 19.946 6.585 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.078 20.573 5.937 1.00 0.00 H new ATOM 213 N SER A 14 18.328 27.677 8.462 1.00 0.00 N ATOM 214 CA SER A 14 17.468 28.869 8.350 1.00 0.00 C ATOM 215 C SER A 14 18.144 30.166 8.840 1.00 0.00 C ATOM 216 O SER A 14 17.796 31.258 8.382 1.00 0.00 O ATOM 217 CB SER A 14 16.165 28.640 9.126 1.00 0.00 C ATOM 218 OG SER A 14 15.171 29.534 8.673 1.00 0.00 O ATOM 0 H SER A 14 17.955 26.970 9.096 1.00 0.00 H new ATOM 0 HA SER A 14 17.265 29.007 7.288 1.00 0.00 H new ATOM 0 HB2 SER A 14 15.829 27.612 8.993 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.337 28.784 10.193 1.00 0.00 H new ATOM 0 HG SER A 14 14.341 29.381 9.172 1.00 0.00 H new ATOM 224 N LEU A 15 19.152 30.066 9.720 1.00 0.00 N ATOM 225 CA LEU A 15 19.988 31.179 10.195 1.00 0.00 C ATOM 226 C LEU A 15 21.431 31.090 9.654 1.00 0.00 C ATOM 227 O LEU A 15 22.339 31.745 10.167 1.00 0.00 O ATOM 228 CB LEU A 15 19.932 31.227 11.735 1.00 0.00 C ATOM 229 CG LEU A 15 18.522 31.414 12.325 1.00 0.00 C ATOM 230 CD1 LEU A 15 18.586 31.306 13.848 1.00 0.00 C ATOM 231 CD2 LEU A 15 17.913 32.773 11.972 1.00 0.00 C ATOM 0 H LEU A 15 19.417 29.173 10.136 1.00 0.00 H new ATOM 0 HA LEU A 15 19.593 32.117 9.805 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.356 30.303 12.129 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.567 32.042 12.082 1.00 0.00 H new ATOM 0 HG LEU A 15 17.894 30.633 11.896 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.587 31.439 14.264 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.968 30.324 14.127 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.248 32.078 14.240 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.919 32.852 12.413 1.00 0.00 H new ATOM 0 HD22 LEU A 15 18.548 33.569 12.363 1.00 0.00 H new ATOM 0 HD23 LEU A 15 17.838 32.868 10.889 1.00 0.00 H new ATOM 243 N GLY A 16 21.660 30.245 8.641 1.00 0.00 N ATOM 244 CA GLY A 16 22.982 29.969 8.064 1.00 0.00 C ATOM 245 C GLY A 16 23.919 29.165 8.980 1.00 0.00 C ATOM 246 O GLY A 16 25.139 29.229 8.809 1.00 0.00 O ATOM 0 H GLY A 16 20.911 29.721 8.188 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.850 29.423 7.130 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.461 30.916 7.815 1.00 0.00 H new ATOM 250 N LEU A 17 23.377 28.454 9.975 1.00 0.00 N ATOM 251 CA LEU A 17 24.116 27.598 10.914 1.00 0.00 C ATOM 252 C LEU A 17 24.173 26.149 10.420 1.00 0.00 C ATOM 253 O LEU A 17 23.361 25.723 9.597 1.00 0.00 O ATOM 254 CB LEU A 17 23.447 27.607 12.308 1.00 0.00 C ATOM 255 CG LEU A 17 23.059 28.975 12.868 1.00 0.00 C ATOM 256 CD1 LEU A 17 22.221 28.913 14.142 1.00 0.00 C ATOM 257 CD2 LEU A 17 24.304 29.787 13.175 1.00 0.00 C ATOM 0 H LEU A 17 22.373 28.458 10.156 1.00 0.00 H new ATOM 0 HA LEU A 17 25.127 28.000 10.981 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.549 26.991 12.260 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.125 27.128 13.015 1.00 0.00 H new ATOM 0 HG LEU A 17 22.451 29.439 12.091 1.00 0.00 H new ATOM 0 HD11 LEU A 17 21.988 29.925 14.474 1.00 0.00 H new ATOM 0 HD12 LEU A 17 21.295 28.374 13.942 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.781 28.395 14.921 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.015 30.760 13.573 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.910 29.259 13.911 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.882 29.926 12.261 1.00 0.00 H new ATOM 269 N LEU A 18 25.098 25.374 10.972 1.00 0.00 N ATOM 270 CA LEU A 18 25.143 23.915 10.827 1.00 0.00 C ATOM 271 C LEU A 18 24.395 23.280 12.001 1.00 0.00 C ATOM 272 O LEU A 18 24.504 23.760 13.129 1.00 0.00 O ATOM 273 CB LEU A 18 26.593 23.414 10.763 1.00 0.00 C ATOM 274 CG LEU A 18 27.329 23.854 9.491 1.00 0.00 C ATOM 275 CD1 LEU A 18 28.824 23.606 9.662 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.855 23.114 8.239 1.00 0.00 C ATOM 0 H LEU A 18 25.856 25.745 11.546 1.00 0.00 H new ATOM 0 HA LEU A 18 24.661 23.628 9.892 1.00 0.00 H new ATOM 0 HB2 LEU A 18 27.136 23.780 11.634 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.597 22.325 10.819 1.00 0.00 H new ATOM 0 HG LEU A 18 27.113 24.913 9.352 1.00 0.00 H new ATOM 0 HD11 LEU A 18 29.350 23.918 8.760 1.00 0.00 H new ATOM 0 HD12 LEU A 18 29.193 24.179 10.513 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.999 22.544 9.836 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.413 23.470 7.373 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.022 22.044 8.364 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.792 23.300 8.087 1.00 0.00 H new ATOM 288 N GLY A 19 23.653 22.209 11.730 1.00 0.00 N ATOM 289 CA GLY A 19 22.899 21.437 12.727 1.00 0.00 C ATOM 290 C GLY A 19 23.561 20.091 13.027 1.00 0.00 C ATOM 291 O GLY A 19 23.944 19.374 12.099 1.00 0.00 O ATOM 0 H GLY A 19 23.554 21.840 10.784 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.818 22.015 13.648 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.885 21.270 12.365 1.00 0.00 H new ATOM 295 N LYS A 20 23.720 19.739 14.307 1.00 0.00 N ATOM 296 CA LYS A 20 24.372 18.493 14.749 1.00 0.00 C ATOM 297 C LYS A 20 23.884 18.021 16.123 1.00 0.00 C ATOM 298 O LYS A 20 23.397 18.819 16.924 1.00 0.00 O ATOM 299 CB LYS A 20 25.911 18.615 14.654 1.00 0.00 C ATOM 300 CG LYS A 20 26.610 19.699 15.487 1.00 0.00 C ATOM 301 CD LYS A 20 26.797 21.016 14.714 1.00 0.00 C ATOM 302 CE LYS A 20 27.688 20.981 13.454 1.00 0.00 C ATOM 303 NZ LYS A 20 29.057 20.475 13.704 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.395 20.319 15.081 1.00 0.00 H new ATOM 0 HA LYS A 20 24.071 17.702 14.062 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.338 17.653 14.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.167 18.784 13.608 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.027 19.891 16.388 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.584 19.331 15.810 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.811 21.376 14.419 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.214 21.753 15.401 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.211 20.354 12.700 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.753 21.986 13.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.597 20.480 12.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.531 21.085 14.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.006 19.504 14.073 1.00 0.00 H new ATOM 317 N CYS A 21 23.994 16.718 16.373 1.00 0.00 N ATOM 318 CA CYS A 21 23.473 16.055 17.572 1.00 0.00 C ATOM 319 C CYS A 21 24.516 16.000 18.702 1.00 0.00 C ATOM 320 O CYS A 21 25.653 15.564 18.485 1.00 0.00 O ATOM 321 CB CYS A 21 22.990 14.653 17.164 1.00 0.00 C ATOM 322 SG CYS A 21 22.391 13.576 18.494 1.00 0.00 S ATOM 0 H CYS A 21 24.460 16.075 15.732 1.00 0.00 H new ATOM 0 HA CYS A 21 22.639 16.629 17.976 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.189 14.769 16.434 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.811 14.144 16.659 1.00 0.00 H new ATOM 327 N ILE A 22 24.129 16.373 19.926 1.00 0.00 N ATOM 328 CA ILE A 22 24.949 16.181 21.141 1.00 0.00 C ATOM 329 C ILE A 22 24.932 14.703 21.579 1.00 0.00 C ATOM 330 O ILE A 22 25.953 14.165 22.001 1.00 0.00 O ATOM 331 CB ILE A 22 24.463 17.130 22.267 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.655 18.618 21.885 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.200 16.838 23.590 1.00 0.00 C ATOM 334 CD1 ILE A 22 23.806 19.579 22.734 1.00 0.00 C ATOM 0 H ILE A 22 23.231 16.821 20.110 1.00 0.00 H new ATOM 0 HA ILE A 22 25.985 16.437 20.919 1.00 0.00 H new ATOM 0 HB ILE A 22 23.397 16.944 22.401 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.707 18.881 21.994 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.400 18.752 20.834 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.841 17.517 24.364 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.009 15.809 23.893 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.271 16.982 23.449 1.00 0.00 H new ATOM 0 HD11 ILE A 22 23.988 20.605 22.414 1.00 0.00 H new ATOM 0 HD12 ILE A 22 22.750 19.341 22.606 1.00 0.00 H new ATOM 0 HD13 ILE A 22 24.077 19.473 23.784 1.00 0.00 H new ATOM 346 N GLY A 23 23.786 14.031 21.435 1.00 0.00 N ATOM 347 CA GLY A 23 23.564 12.614 21.765 1.00 0.00 C ATOM 348 C GLY A 23 22.071 12.267 21.815 1.00 0.00 C ATOM 349 O GLY A 23 21.646 11.215 21.335 1.00 0.00 O ATOM 0 H GLY A 23 22.946 14.479 21.068 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.058 11.987 21.023 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.022 12.389 22.728 1.00 0.00 H new ATOM 353 N GLU A 24 21.265 13.192 22.336 1.00 0.00 N ATOM 354 CA GLU A 24 19.791 13.205 22.306 1.00 0.00 C ATOM 355 C GLU A 24 19.192 14.633 22.273 1.00 0.00 C ATOM 356 O GLU A 24 17.975 14.801 22.340 1.00 0.00 O ATOM 357 CB GLU A 24 19.202 12.337 23.421 1.00 0.00 C ATOM 358 CG GLU A 24 19.579 12.779 24.831 1.00 0.00 C ATOM 359 CD GLU A 24 20.982 12.335 25.248 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.761 13.199 25.715 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.312 11.127 25.150 1.00 0.00 O1- ATOM 0 H GLU A 24 21.641 14.006 22.822 1.00 0.00 H new ATOM 0 HA GLU A 24 19.494 12.754 21.359 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.116 12.340 23.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.531 11.308 23.276 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.516 13.865 24.893 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.853 12.376 25.537 1.00 0.00 H new ATOM 368 N GLU A 25 20.030 15.666 22.120 1.00 0.00 N ATOM 369 CA GLU A 25 19.654 17.071 21.923 1.00 0.00 C ATOM 370 C GLU A 25 20.313 17.657 20.651 1.00 0.00 C ATOM 371 O GLU A 25 21.519 17.497 20.442 1.00 0.00 O ATOM 372 CB GLU A 25 20.033 17.855 23.192 1.00 0.00 C ATOM 373 CG GLU A 25 19.647 19.341 23.177 1.00 0.00 C ATOM 374 CD GLU A 25 18.167 19.579 23.489 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.369 19.763 22.535 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.814 19.615 24.696 1.00 0.00 O1- ATOM 0 H GLU A 25 21.042 15.537 22.131 1.00 0.00 H new ATOM 0 HA GLU A 25 18.579 17.151 21.764 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.557 17.380 24.050 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.110 17.776 23.341 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.257 19.876 23.905 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.878 19.761 22.198 1.00 0.00 H new ATOM 383 N CYS A 26 19.537 18.349 19.808 1.00 0.00 N ATOM 384 CA CYS A 26 20.036 19.105 18.647 1.00 0.00 C ATOM 385 C CYS A 26 20.741 20.414 19.069 1.00 0.00 C ATOM 386 O CYS A 26 20.264 21.126 19.965 1.00 0.00 O ATOM 387 CB CYS A 26 18.857 19.377 17.689 1.00 0.00 C ATOM 388 SG CYS A 26 19.108 20.584 16.343 1.00 0.00 S ATOM 0 H CYS A 26 18.524 18.402 19.914 1.00 0.00 H new ATOM 0 HA CYS A 26 20.791 18.510 18.133 1.00 0.00 H new ATOM 0 HB2 CYS A 26 18.568 18.428 17.237 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.011 19.715 18.288 1.00 0.00 H new ATOM 393 N LYS A 27 21.836 20.762 18.380 1.00 0.00 N ATOM 394 CA LYS A 27 22.625 21.997 18.530 1.00 0.00 C ATOM 395 C LYS A 27 22.884 22.657 17.167 1.00 0.00 C ATOM 396 O LYS A 27 23.186 21.963 16.193 1.00 0.00 O ATOM 397 CB LYS A 27 23.935 21.649 19.273 1.00 0.00 C ATOM 398 CG LYS A 27 25.021 22.739 19.196 1.00 0.00 C ATOM 399 CD LYS A 27 26.258 22.441 20.061 1.00 0.00 C ATOM 400 CE LYS A 27 26.041 22.746 21.550 1.00 0.00 C ATOM 401 NZ LYS A 27 26.162 24.191 21.855 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.220 20.153 17.658 1.00 0.00 H new ATOM 0 HA LYS A 27 22.070 22.729 19.117 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.704 21.457 20.321 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.337 20.723 18.861 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.334 22.855 18.158 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.591 23.691 19.508 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.529 21.391 19.947 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.100 23.029 19.695 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.053 22.396 21.849 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.769 22.191 22.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.007 24.345 22.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.113 24.522 21.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.451 24.721 21.312 1.00 0.00 H new ATOM 415 N CYS A 28 22.831 23.991 17.124 1.00 0.00 N ATOM 416 CA CYS A 28 23.266 24.795 15.975 1.00 0.00 C ATOM 417 C CYS A 28 24.631 25.465 16.223 1.00 0.00 C ATOM 418 O CYS A 28 24.965 25.771 17.369 1.00 0.00 O ATOM 419 CB CYS A 28 22.232 25.874 15.636 1.00 0.00 C ATOM 420 SG CYS A 28 20.520 25.341 15.350 1.00 0.00 S ATOM 0 H CYS A 28 22.479 24.553 17.899 1.00 0.00 H new ATOM 0 HA CYS A 28 23.365 24.107 15.135 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.226 26.600 16.449 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.574 26.398 14.743 1.00 0.00 H new ATOM 425 N VAL A 29 25.398 25.764 15.165 1.00 0.00 N ATOM 426 CA VAL A 29 26.696 26.478 15.245 1.00 0.00 C ATOM 427 C VAL A 29 26.964 27.340 13.995 1.00 0.00 C ATOM 428 O VAL A 29 26.599 26.922 12.896 1.00 0.00 O ATOM 429 CB VAL A 29 27.894 25.523 15.461 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.838 24.768 16.795 1.00 0.00 C ATOM 431 CG2 VAL A 29 28.076 24.504 14.329 1.00 0.00 C ATOM 0 H VAL A 29 25.136 25.516 14.211 1.00 0.00 H new ATOM 0 HA VAL A 29 26.608 27.127 16.117 1.00 0.00 H new ATOM 0 HB VAL A 29 28.754 26.193 15.471 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.708 24.117 16.881 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.837 25.483 17.618 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.929 24.167 16.835 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.934 23.868 14.547 1.00 0.00 H new ATOM 0 HG22 VAL A 29 27.180 23.889 14.245 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.244 25.030 13.389 1.00 0.00 H new ATOM 441 N PRO A 30 27.605 28.523 14.111 1.00 0.00 N ATOM 442 CA PRO A 30 27.861 29.429 12.978 1.00 0.00 C ATOM 443 C PRO A 30 29.175 29.142 12.224 1.00 0.00 C ATOM 444 O PRO A 30 29.382 29.652 11.116 1.00 0.00 O ATOM 445 CB PRO A 30 27.906 30.819 13.623 1.00 0.00 C ATOM 446 CG PRO A 30 28.537 30.549 14.989 1.00 0.00 C ATOM 447 CD PRO A 30 27.996 29.167 15.363 1.00 0.00 C ATOM 0 HA PRO A 30 27.091 29.314 12.215 1.00 0.00 H new ATOM 0 HB2 PRO A 30 28.502 31.517 13.035 1.00 0.00 H new ATOM 0 HB3 PRO A 30 26.910 31.252 13.718 1.00 0.00 H new ATOM 0 HG2 PRO A 30 29.626 30.554 14.937 1.00 0.00 H new ATOM 0 HG3 PRO A 30 28.250 31.304 15.721 1.00 0.00 H new ATOM 0 HD2 PRO A 30 28.755 28.580 15.881 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.144 29.253 16.038 1.00 0.00 H new ATOM 455 N HIS A 31 30.059 28.343 12.829 1.00 0.00 N ATOM 456 CA HIS A 31 31.462 28.115 12.423 1.00 0.00 C ATOM 457 C HIS A 31 31.671 27.440 11.067 1.00 0.00 C ATOM 458 O HIS A 31 30.993 26.436 10.751 1.00 0.00 O ATOM 459 CB HIS A 31 32.205 27.371 13.550 1.00 0.00 C ATOM 460 CG HIS A 31 32.112 28.043 14.894 1.00 0.00 C ATOM 461 ND1 HIS A 31 32.454 29.373 15.152 1.00 0.00 N ATOM 462 CD2 HIS A 31 31.698 27.455 16.056 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.206 29.563 16.458 1.00 0.00 C ATOM 464 NE2 HIS A 31 31.770 28.429 17.032 1.00 0.00 N ATOM 465 OXT HIS A 31 32.530 27.943 10.309 1.00 0.00 O1- ATOM 0 H HIS A 31 29.809 27.806 13.660 1.00 0.00 H new ATOM 0 HA HIS A 31 31.888 29.107 12.270 1.00 0.00 H new ATOM 0 HB2 HIS A 31 31.802 26.361 13.632 1.00 0.00 H new ATOM 0 HB3 HIS A 31 33.256 27.274 13.276 1.00 0.00 H new ATOM 0 HD2 HIS A 31 31.378 26.432 16.185 1.00 0.00 H new ATOM 0 HE1 HIS A 31 32.339 30.501 16.977 1.00 0.00 H new ATOM 0 HE2 HIS A 31 31.533 28.309 18.017 1.00 0.00 H new