USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 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) USER MOD Single : A 11 SER OG : rot 73:sc= 0.00559 USER MOD Single : A 14 SER OG : rot -106:sc= 0.0718 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= 1.2 (180deg=0.971) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 16.236 13.388 19.989 1.00 0.00 N ATOM 34 CA CYS A 3 16.999 14.244 19.077 1.00 0.00 C ATOM 35 C CYS A 3 16.492 14.228 17.615 1.00 0.00 C ATOM 36 O CYS A 3 15.771 13.308 17.213 1.00 0.00 O ATOM 37 CB CYS A 3 18.461 13.788 19.138 1.00 0.00 C ATOM 38 SG CYS A 3 19.658 15.118 18.926 1.00 0.00 S ATOM 0 HA CYS A 3 16.877 15.277 19.404 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.639 13.303 20.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.628 13.037 18.366 1.00 0.00 H new ATOM 43 N ASN A 4 16.939 15.192 16.796 1.00 0.00 N ATOM 44 CA ASN A 4 16.761 15.240 15.342 1.00 0.00 C ATOM 45 C ASN A 4 18.105 15.488 14.639 1.00 0.00 C ATOM 46 O ASN A 4 19.039 16.006 15.251 1.00 0.00 O ATOM 47 CB ASN A 4 15.789 16.373 14.978 1.00 0.00 C ATOM 48 CG ASN A 4 14.352 16.060 15.320 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.830 16.491 16.336 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.668 15.359 14.455 1.00 0.00 N ATOM 0 H ASN A 4 17.458 15.996 17.149 1.00 0.00 H new ATOM 0 HA ASN A 4 16.359 14.282 15.013 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.090 17.282 15.499 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.865 16.578 13.910 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.681 15.164 14.623 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.121 15.007 13.612 1.00 0.00 H new ATOM 57 N LEU A 5 18.152 15.238 13.326 1.00 0.00 N ATOM 58 CA LEU A 5 19.300 15.553 12.468 1.00 0.00 C ATOM 59 C LEU A 5 18.847 16.186 11.146 1.00 0.00 C ATOM 60 O LEU A 5 19.118 17.362 10.908 1.00 0.00 O ATOM 61 CB LEU A 5 20.170 14.294 12.303 1.00 0.00 C ATOM 62 CG LEU A 5 21.373 14.459 11.357 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.333 15.569 11.795 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.140 13.138 11.304 1.00 0.00 C ATOM 0 H LEU A 5 17.380 14.803 12.821 1.00 0.00 H new ATOM 0 HA LEU A 5 19.927 16.311 12.938 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.536 13.992 13.284 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.543 13.483 11.933 1.00 0.00 H new ATOM 0 HG LEU A 5 20.981 14.738 10.379 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.160 15.635 11.088 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.801 16.520 11.822 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.722 15.343 12.788 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.996 13.241 10.637 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.488 12.879 12.304 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.483 12.351 10.934 1.00 0.00 H new ATOM 76 N ARG A 6 18.057 15.468 10.335 1.00 0.00 N ATOM 77 CA ARG A 6 17.532 15.967 9.048 1.00 0.00 C ATOM 78 C ARG A 6 16.642 17.208 9.224 1.00 0.00 C ATOM 79 O ARG A 6 16.808 18.181 8.488 1.00 0.00 O ATOM 80 CB ARG A 6 16.812 14.812 8.336 1.00 0.00 C ATOM 81 CG ARG A 6 16.475 15.128 6.873 1.00 0.00 C ATOM 82 CD ARG A 6 15.664 14.002 6.218 1.00 0.00 C ATOM 83 NE ARG A 6 16.394 12.720 6.135 1.00 0.00 N ATOM 84 CZ ARG A 6 16.711 12.066 5.026 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.539 12.556 3.831 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.209 10.867 5.059 1.00 0.00 N ATOM 0 H ARG A 6 17.760 14.517 10.552 1.00 0.00 H new ATOM 0 HA ARG A 6 18.359 16.305 8.424 1.00 0.00 H new ATOM 0 HB2 ARG A 6 17.439 13.921 8.375 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.893 14.578 8.873 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.910 16.059 6.823 1.00 0.00 H new ATOM 0 HG3 ARG A 6 17.397 15.284 6.313 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.744 13.851 6.784 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.374 14.311 5.214 1.00 0.00 H new ATOM 0 HE ARG A 6 16.682 12.297 7.017 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.142 13.488 3.714 1.00 0.00 H new ATOM 0 HH12 ARG A 6 16.801 12.007 3.012 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.366 10.404 5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.443 10.388 4.190 1.00 0.00 H new ATOM 100 N ARG A 7 15.777 17.201 10.249 1.00 0.00 N ATOM 101 CA ARG A 7 15.005 18.368 10.734 1.00 0.00 C ATOM 102 C ARG A 7 15.908 19.419 11.382 1.00 0.00 C ATOM 103 O ARG A 7 15.769 20.603 11.096 1.00 0.00 O ATOM 104 CB ARG A 7 13.939 17.862 11.728 1.00 0.00 C ATOM 105 CG ARG A 7 13.234 18.896 12.628 1.00 0.00 C ATOM 106 CD ARG A 7 12.497 20.019 11.893 1.00 0.00 C ATOM 107 NE ARG A 7 11.355 19.517 11.115 1.00 0.00 N ATOM 108 CZ ARG A 7 10.434 20.244 10.519 1.00 0.00 C ATOM 109 NH1 ARG A 7 10.451 21.547 10.557 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.486 19.652 9.860 1.00 0.00 N ATOM 0 H ARG A 7 15.585 16.355 10.786 1.00 0.00 H new ATOM 0 HA ARG A 7 14.524 18.858 9.888 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.172 17.340 11.156 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.411 17.124 12.376 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.520 18.372 13.263 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.977 19.344 13.287 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.146 20.755 12.616 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.191 20.532 11.227 1.00 0.00 H new ATOM 0 HE ARG A 7 11.268 18.504 11.029 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.194 22.033 11.060 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.722 22.081 10.084 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.460 18.634 9.808 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.767 20.205 9.394 1.00 0.00 H new ATOM 124 N CYS A 8 16.841 18.977 12.225 1.00 0.00 N ATOM 125 CA CYS A 8 17.749 19.858 12.977 1.00 0.00 C ATOM 126 C CYS A 8 18.542 20.818 12.051 1.00 0.00 C ATOM 127 O CYS A 8 18.646 22.011 12.333 1.00 0.00 O ATOM 128 CB CYS A 8 18.665 18.992 13.865 1.00 0.00 C ATOM 129 SG CYS A 8 19.807 19.895 14.945 1.00 0.00 S ATOM 0 H CYS A 8 16.993 17.986 12.411 1.00 0.00 H new ATOM 0 HA CYS A 8 17.159 20.512 13.619 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.037 18.353 14.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.249 18.335 13.220 1.00 0.00 H new ATOM 134 N GLU A 9 19.013 20.347 10.891 1.00 0.00 N ATOM 135 CA GLU A 9 19.652 21.197 9.867 1.00 0.00 C ATOM 136 C GLU A 9 18.732 22.296 9.299 1.00 0.00 C ATOM 137 O GLU A 9 19.200 23.418 9.074 1.00 0.00 O ATOM 138 CB GLU A 9 20.171 20.317 8.714 1.00 0.00 C ATOM 139 CG GLU A 9 21.337 19.392 9.096 1.00 0.00 C ATOM 140 CD GLU A 9 21.705 18.367 8.005 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.307 18.500 6.818 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.425 17.397 8.347 1.00 0.00 O1- ATOM 0 H GLU A 9 18.964 19.362 10.630 1.00 0.00 H new ATOM 0 HA GLU A 9 20.472 21.711 10.368 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.348 19.708 8.339 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.489 20.963 7.895 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.213 20.001 9.319 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.079 18.858 10.011 1.00 0.00 H new ATOM 149 N LEU A 10 17.434 22.021 9.118 1.00 0.00 N ATOM 150 CA LEU A 10 16.448 23.012 8.662 1.00 0.00 C ATOM 151 C LEU A 10 16.147 24.059 9.745 1.00 0.00 C ATOM 152 O LEU A 10 15.994 25.244 9.435 1.00 0.00 O ATOM 153 CB LEU A 10 15.145 22.327 8.218 1.00 0.00 C ATOM 154 CG LEU A 10 15.303 21.252 7.129 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.925 20.689 6.790 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.925 21.806 5.844 1.00 0.00 C ATOM 0 H LEU A 10 17.034 21.098 9.285 1.00 0.00 H new ATOM 0 HA LEU A 10 16.887 23.527 7.807 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.679 21.870 9.091 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.459 23.091 7.854 1.00 0.00 H new ATOM 0 HG LEU A 10 15.969 20.483 7.522 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.024 19.925 6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.483 20.248 7.683 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.284 21.492 6.426 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.014 21.006 5.109 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.291 22.597 5.444 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.914 22.209 6.063 1.00 0.00 H new ATOM 168 N SER A 11 16.126 23.644 11.014 1.00 0.00 N ATOM 169 CA SER A 11 15.992 24.531 12.176 1.00 0.00 C ATOM 170 C SER A 11 17.193 25.467 12.361 1.00 0.00 C ATOM 171 O SER A 11 17.034 26.561 12.899 1.00 0.00 O ATOM 172 CB SER A 11 15.797 23.702 13.448 1.00 0.00 C ATOM 173 OG SER A 11 14.685 22.835 13.309 1.00 0.00 O ATOM 0 H SER A 11 16.203 22.660 11.270 1.00 0.00 H new ATOM 0 HA SER A 11 15.119 25.157 11.989 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.696 23.120 13.652 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.646 24.364 14.301 1.00 0.00 H new ATOM 0 HG SER A 11 14.916 22.101 12.703 1.00 0.00 H new ATOM 179 N CYS A 12 18.388 25.079 11.904 1.00 0.00 N ATOM 180 CA CYS A 12 19.596 25.908 11.979 1.00 0.00 C ATOM 181 C CYS A 12 19.749 26.956 10.862 1.00 0.00 C ATOM 182 O CYS A 12 20.539 27.895 10.997 1.00 0.00 O ATOM 183 CB CYS A 12 20.805 24.993 12.100 1.00 0.00 C ATOM 184 SG CYS A 12 20.848 24.141 13.697 1.00 0.00 S ATOM 0 H CYS A 12 18.546 24.171 11.467 1.00 0.00 H new ATOM 0 HA CYS A 12 19.505 26.529 12.870 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.786 24.257 11.296 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.717 25.577 11.975 1.00 0.00 H new ATOM 189 N ARG A 13 18.939 26.867 9.794 1.00 0.00 N ATOM 190 CA ARG A 13 18.792 27.939 8.777 1.00 0.00 C ATOM 191 C ARG A 13 18.433 29.304 9.400 1.00 0.00 C ATOM 192 O ARG A 13 18.779 30.347 8.840 1.00 0.00 O ATOM 193 CB ARG A 13 17.712 27.570 7.748 1.00 0.00 C ATOM 194 CG ARG A 13 18.013 26.292 6.954 1.00 0.00 C ATOM 195 CD ARG A 13 17.053 26.096 5.768 1.00 0.00 C ATOM 196 NE ARG A 13 15.620 26.080 6.140 1.00 0.00 N ATOM 197 CZ ARG A 13 14.609 26.196 5.291 1.00 0.00 C ATOM 198 NH1 ARG A 13 14.764 26.460 4.030 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.377 26.055 5.671 1.00 0.00 N ATOM 0 H ARG A 13 18.362 26.048 9.605 1.00 0.00 H new ATOM 0 HA ARG A 13 19.763 28.029 8.290 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.760 27.448 8.265 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.592 28.399 7.050 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.038 26.330 6.585 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.945 25.431 7.619 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.220 26.894 5.045 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.297 25.158 5.269 1.00 0.00 H new ATOM 0 HE ARG A 13 15.393 25.971 7.128 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.701 26.589 3.647 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.949 26.538 3.421 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.165 25.849 6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.620 26.150 4.994 1.00 0.00 H new ATOM 213 N SER A 14 17.840 29.283 10.598 1.00 0.00 N ATOM 214 CA SER A 14 17.544 30.439 11.455 1.00 0.00 C ATOM 215 C SER A 14 18.660 31.488 11.533 1.00 0.00 C ATOM 216 O SER A 14 18.361 32.688 11.569 1.00 0.00 O ATOM 217 CB SER A 14 17.270 29.921 12.876 1.00 0.00 C ATOM 218 OG SER A 14 18.423 29.316 13.428 1.00 0.00 O ATOM 0 H SER A 14 17.535 28.407 11.022 1.00 0.00 H new ATOM 0 HA SER A 14 16.686 30.941 11.007 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.949 30.746 13.512 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.453 29.200 12.852 1.00 0.00 H new ATOM 0 HG SER A 14 18.311 28.342 13.434 1.00 0.00 H new ATOM 224 N LEU A 15 19.926 31.048 11.538 1.00 0.00 N ATOM 225 CA LEU A 15 21.135 31.861 11.691 1.00 0.00 C ATOM 226 C LEU A 15 22.206 31.487 10.640 1.00 0.00 C ATOM 227 O LEU A 15 23.396 31.760 10.824 1.00 0.00 O ATOM 228 CB LEU A 15 21.636 31.707 13.145 1.00 0.00 C ATOM 229 CG LEU A 15 20.650 32.186 14.228 1.00 0.00 C ATOM 230 CD1 LEU A 15 21.087 31.666 15.594 1.00 0.00 C ATOM 231 CD2 LEU A 15 20.564 33.712 14.280 1.00 0.00 C ATOM 0 H LEU A 15 20.143 30.057 11.429 1.00 0.00 H new ATOM 0 HA LEU A 15 20.911 32.912 11.507 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.867 30.657 13.324 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.568 32.262 13.253 1.00 0.00 H new ATOM 0 HG LEU A 15 19.666 31.794 13.972 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.386 32.008 16.355 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.104 30.576 15.580 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.084 32.041 15.824 1.00 0.00 H new ATOM 0 HD21 LEU A 15 19.859 34.010 15.056 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.547 34.124 14.505 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.224 34.090 13.316 1.00 0.00 H new ATOM 243 N GLY A 16 21.784 30.826 9.556 1.00 0.00 N ATOM 244 CA GLY A 16 22.647 30.349 8.464 1.00 0.00 C ATOM 245 C GLY A 16 23.539 29.147 8.813 1.00 0.00 C ATOM 246 O GLY A 16 24.521 28.894 8.108 1.00 0.00 O ATOM 0 H GLY A 16 20.800 30.600 9.408 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.017 30.080 7.616 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.284 31.172 8.140 1.00 0.00 H new ATOM 250 N LEU A 17 23.239 28.426 9.899 1.00 0.00 N ATOM 251 CA LEU A 17 24.078 27.372 10.486 1.00 0.00 C ATOM 252 C LEU A 17 23.708 25.967 9.990 1.00 0.00 C ATOM 253 O LEU A 17 22.635 25.731 9.425 1.00 0.00 O ATOM 254 CB LEU A 17 23.946 27.386 12.031 1.00 0.00 C ATOM 255 CG LEU A 17 24.173 28.728 12.724 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.775 28.753 14.198 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.641 29.100 12.659 1.00 0.00 C ATOM 0 H LEU A 17 22.370 28.566 10.415 1.00 0.00 H new ATOM 0 HA LEU A 17 25.100 27.587 10.174 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.948 27.033 12.291 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.656 26.667 12.440 1.00 0.00 H new ATOM 0 HG LEU A 17 23.535 29.432 12.189 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.970 29.743 14.611 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.714 28.523 14.292 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.357 28.011 14.745 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.796 30.058 13.155 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.233 28.333 13.158 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.951 29.177 11.617 1.00 0.00 H new ATOM 269 N LEU A 18 24.601 25.021 10.275 1.00 0.00 N ATOM 270 CA LEU A 18 24.329 23.585 10.175 1.00 0.00 C ATOM 271 C LEU A 18 23.785 23.085 11.522 1.00 0.00 C ATOM 272 O LEU A 18 23.972 23.745 12.544 1.00 0.00 O ATOM 273 CB LEU A 18 25.606 22.828 9.757 1.00 0.00 C ATOM 274 CG LEU A 18 25.596 22.418 8.276 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.949 21.813 7.909 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.517 21.364 7.998 1.00 0.00 C ATOM 0 H LEU A 18 25.549 25.232 10.587 1.00 0.00 H new ATOM 0 HA LEU A 18 23.578 23.398 9.407 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.475 23.457 9.950 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.714 21.937 10.375 1.00 0.00 H new ATOM 0 HG LEU A 18 25.389 23.310 7.684 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.944 21.521 6.859 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.735 22.550 8.078 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.135 20.936 8.528 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.535 21.095 6.942 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.710 20.477 8.602 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.538 21.770 8.252 1.00 0.00 H new ATOM 288 N GLY A 19 23.119 21.926 11.523 1.00 0.00 N ATOM 289 CA GLY A 19 22.576 21.281 12.728 1.00 0.00 C ATOM 290 C GLY A 19 23.256 19.948 13.041 1.00 0.00 C ATOM 291 O GLY A 19 23.608 19.203 12.121 1.00 0.00 O ATOM 0 H GLY A 19 22.937 21.397 10.670 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.693 21.952 13.579 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.507 21.117 12.597 1.00 0.00 H new ATOM 295 N LYS A 20 23.428 19.654 14.334 1.00 0.00 N ATOM 296 CA LYS A 20 24.043 18.429 14.874 1.00 0.00 C ATOM 297 C LYS A 20 23.302 17.952 16.123 1.00 0.00 C ATOM 298 O LYS A 20 22.744 18.765 16.861 1.00 0.00 O ATOM 299 CB LYS A 20 25.523 18.690 15.230 1.00 0.00 C ATOM 300 CG LYS A 20 26.445 18.973 14.033 1.00 0.00 C ATOM 301 CD LYS A 20 26.657 17.741 13.145 1.00 0.00 C ATOM 302 CE LYS A 20 27.406 18.086 11.857 1.00 0.00 C ATOM 303 NZ LYS A 20 28.814 18.479 12.087 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.129 20.292 15.071 1.00 0.00 H new ATOM 0 HA LYS A 20 23.980 17.655 14.109 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.571 19.538 15.914 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.909 17.824 15.768 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.019 19.778 13.434 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.411 19.323 14.398 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.216 16.987 13.699 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.691 17.303 12.896 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.381 17.226 11.188 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.887 18.899 11.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.266 18.700 11.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.844 19.318 12.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.323 17.696 12.545 1.00 0.00 H new ATOM 317 N CYS A 21 23.328 16.647 16.383 1.00 0.00 N ATOM 318 CA CYS A 21 22.877 16.092 17.656 1.00 0.00 C ATOM 319 C CYS A 21 24.071 16.005 18.618 1.00 0.00 C ATOM 320 O CYS A 21 25.003 15.234 18.378 1.00 0.00 O ATOM 321 CB CYS A 21 22.229 14.719 17.454 1.00 0.00 C ATOM 322 SG CYS A 21 21.443 14.152 18.981 1.00 0.00 S ATOM 0 H CYS A 21 23.661 15.947 15.720 1.00 0.00 H new ATOM 0 HA CYS A 21 22.119 16.746 18.087 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.488 14.775 16.657 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.983 13.998 17.138 1.00 0.00 H new ATOM 327 N ILE A 22 24.062 16.780 19.704 1.00 0.00 N ATOM 328 CA ILE A 22 25.186 16.877 20.650 1.00 0.00 C ATOM 329 C ILE A 22 24.650 16.676 22.066 1.00 0.00 C ATOM 330 O ILE A 22 24.006 17.558 22.638 1.00 0.00 O ATOM 331 CB ILE A 22 25.951 18.210 20.476 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.499 18.356 19.033 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.085 18.322 21.513 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.273 19.650 18.754 1.00 0.00 C ATOM 0 H ILE A 22 23.267 17.366 19.958 1.00 0.00 H new ATOM 0 HA ILE A 22 25.917 16.094 20.447 1.00 0.00 H new ATOM 0 HB ILE A 22 25.251 19.028 20.647 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.152 17.509 18.822 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.663 18.295 18.336 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.612 19.266 21.375 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.664 18.285 22.518 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.782 17.495 21.381 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.613 19.654 17.718 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.622 20.507 18.926 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.134 19.709 19.419 1.00 0.00 H new ATOM 346 N GLY A 23 24.902 15.495 22.630 1.00 0.00 N ATOM 347 CA GLY A 23 24.383 15.080 23.939 1.00 0.00 C ATOM 348 C GLY A 23 22.867 14.884 23.949 1.00 0.00 C ATOM 349 O GLY A 23 22.172 15.520 24.738 1.00 0.00 O ATOM 0 H GLY A 23 25.483 14.785 22.184 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.866 14.149 24.236 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.651 15.829 24.684 1.00 0.00 H new ATOM 353 N GLU A 24 22.359 14.043 23.038 1.00 0.00 N ATOM 354 CA GLU A 24 20.941 13.645 22.920 1.00 0.00 C ATOM 355 C GLU A 24 19.958 14.808 22.657 1.00 0.00 C ATOM 356 O GLU A 24 18.748 14.664 22.854 1.00 0.00 O ATOM 357 CB GLU A 24 20.528 12.724 24.093 1.00 0.00 C ATOM 358 CG GLU A 24 21.509 11.551 24.298 1.00 0.00 C ATOM 359 CD GLU A 24 20.933 10.405 25.147 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.208 9.216 24.853 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.197 10.673 26.128 1.00 0.00 O1- ATOM 0 H GLU A 24 22.946 13.600 22.331 1.00 0.00 H new ATOM 0 HA GLU A 24 20.863 13.059 22.004 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.473 13.311 25.010 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.529 12.330 23.906 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.801 11.159 23.324 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.415 11.925 24.775 1.00 0.00 H new ATOM 368 N GLU A 25 20.458 15.957 22.193 1.00 0.00 N ATOM 369 CA GLU A 25 19.682 17.146 21.826 1.00 0.00 C ATOM 370 C GLU A 25 20.282 17.889 20.614 1.00 0.00 C ATOM 371 O GLU A 25 21.501 17.941 20.430 1.00 0.00 O ATOM 372 CB GLU A 25 19.494 18.054 23.054 1.00 0.00 C ATOM 373 CG GLU A 25 20.792 18.725 23.523 1.00 0.00 C ATOM 374 CD GLU A 25 20.719 19.336 24.927 1.00 0.00 C ATOM 375 OE1 GLU A 25 21.318 20.417 25.135 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.125 18.731 25.855 1.00 0.00 O1- ATOM 0 H GLU A 25 21.460 16.090 22.057 1.00 0.00 H new ATOM 0 HA GLU A 25 18.694 16.822 21.500 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.761 18.825 22.817 1.00 0.00 H new ATOM 0 HB3 GLU A 25 19.083 17.464 23.873 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.595 17.988 23.502 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.059 19.508 22.813 1.00 0.00 H new ATOM 383 N CYS A 26 19.411 18.430 19.761 1.00 0.00 N ATOM 384 CA CYS A 26 19.775 19.200 18.573 1.00 0.00 C ATOM 385 C CYS A 26 20.360 20.567 18.961 1.00 0.00 C ATOM 386 O CYS A 26 19.814 21.250 19.833 1.00 0.00 O ATOM 387 CB CYS A 26 18.521 19.374 17.697 1.00 0.00 C ATOM 388 SG CYS A 26 18.596 20.647 16.396 1.00 0.00 S ATOM 0 H CYS A 26 18.402 18.341 19.882 1.00 0.00 H new ATOM 0 HA CYS A 26 20.543 18.665 18.015 1.00 0.00 H new ATOM 0 HB2 CYS A 26 18.302 18.417 17.223 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.680 19.606 18.350 1.00 0.00 H new ATOM 393 N LYS A 27 21.433 20.998 18.289 1.00 0.00 N ATOM 394 CA LYS A 27 21.980 22.365 18.359 1.00 0.00 C ATOM 395 C LYS A 27 22.807 22.710 17.117 1.00 0.00 C ATOM 396 O LYS A 27 23.196 21.829 16.346 1.00 0.00 O ATOM 397 CB LYS A 27 22.730 22.597 19.683 1.00 0.00 C ATOM 398 CG LYS A 27 23.916 21.655 19.932 1.00 0.00 C ATOM 399 CD LYS A 27 24.365 21.729 21.400 1.00 0.00 C ATOM 400 CE LYS A 27 23.372 20.993 22.313 1.00 0.00 C ATOM 401 NZ LYS A 27 23.669 21.172 23.755 1.00 0.00 N1+ ATOM 0 H LYS A 27 21.963 20.391 17.663 1.00 0.00 H new ATOM 0 HA LYS A 27 21.146 23.066 18.357 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.092 23.625 19.702 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.023 22.492 20.506 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.634 20.632 19.683 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.745 21.925 19.278 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.357 21.289 21.504 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.445 22.771 21.708 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.363 21.352 22.108 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.386 19.930 22.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.839 20.895 24.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.480 20.577 24.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.896 22.170 23.941 1.00 0.00 H new ATOM 415 N CYS A 28 23.019 24.003 16.887 1.00 0.00 N ATOM 416 CA CYS A 28 23.600 24.513 15.644 1.00 0.00 C ATOM 417 C CYS A 28 25.117 24.714 15.713 1.00 0.00 C ATOM 418 O CYS A 28 25.682 24.846 16.802 1.00 0.00 O ATOM 419 CB CYS A 28 22.886 25.801 15.262 1.00 0.00 C ATOM 420 SG CYS A 28 21.088 25.631 15.071 1.00 0.00 S ATOM 0 H CYS A 28 22.791 24.733 17.562 1.00 0.00 H new ATOM 0 HA CYS A 28 23.451 23.758 14.872 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.089 26.555 16.023 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.305 26.171 14.327 1.00 0.00 H new ATOM 425 N VAL A 29 25.786 24.773 14.555 1.00 0.00 N ATOM 426 CA VAL A 29 27.260 24.724 14.465 1.00 0.00 C ATOM 427 C VAL A 29 27.846 25.540 13.295 1.00 0.00 C ATOM 428 O VAL A 29 27.208 25.629 12.238 1.00 0.00 O ATOM 429 CB VAL A 29 27.769 23.268 14.376 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.448 22.432 15.621 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.254 22.516 13.140 1.00 0.00 C ATOM 0 H VAL A 29 25.324 24.856 13.649 1.00 0.00 H new ATOM 0 HA VAL A 29 27.612 25.188 15.387 1.00 0.00 H new ATOM 0 HB VAL A 29 28.850 23.382 14.296 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.834 21.421 15.490 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.913 22.888 16.495 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.368 22.392 15.764 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.650 21.501 13.141 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.165 22.481 13.163 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.581 23.032 12.237 1.00 0.00 H new ATOM 441 N PRO A 30 29.070 26.099 13.442 1.00 0.00 N ATOM 442 CA PRO A 30 29.806 26.815 12.393 1.00 0.00 C ATOM 443 C PRO A 30 30.569 25.864 11.448 1.00 0.00 C ATOM 444 O PRO A 30 31.797 25.915 11.301 1.00 0.00 O ATOM 445 CB PRO A 30 30.700 27.792 13.155 1.00 0.00 C ATOM 446 CG PRO A 30 31.067 27.018 14.418 1.00 0.00 C ATOM 447 CD PRO A 30 29.815 26.186 14.697 1.00 0.00 C ATOM 0 HA PRO A 30 29.146 27.346 11.707 1.00 0.00 H new ATOM 0 HB2 PRO A 30 31.584 28.063 12.578 1.00 0.00 H new ATOM 0 HB3 PRO A 30 30.176 28.719 13.389 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.943 26.388 14.263 1.00 0.00 H new ATOM 0 HG3 PRO A 30 31.298 27.687 15.247 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.084 25.192 15.055 1.00 0.00 H new ATOM 0 HD3 PRO A 30 29.208 26.651 15.474 1.00 0.00 H new ATOM 455 N HIS A 31 29.791 24.995 10.797 1.00 0.00 N ATOM 456 CA HIS A 31 30.177 24.077 9.708 1.00 0.00 C ATOM 457 C HIS A 31 31.269 23.061 10.067 1.00 0.00 C ATOM 458 O HIS A 31 32.368 23.071 9.475 1.00 0.00 O ATOM 459 CB HIS A 31 30.439 24.903 8.431 1.00 0.00 C ATOM 460 CG HIS A 31 29.284 25.804 8.078 1.00 0.00 C ATOM 461 ND1 HIS A 31 29.070 27.081 8.607 1.00 0.00 N ATOM 462 CD2 HIS A 31 28.189 25.443 7.351 1.00 0.00 C ATOM 463 CE1 HIS A 31 27.834 27.437 8.218 1.00 0.00 C ATOM 464 NE2 HIS A 31 27.291 26.485 7.442 1.00 0.00 N ATOM 465 OXT HIS A 31 30.999 22.189 10.924 1.00 0.00 O1- ATOM 0 H HIS A 31 28.802 24.904 11.030 1.00 0.00 H new ATOM 0 HA HIS A 31 29.339 23.408 9.513 1.00 0.00 H new ATOM 0 HB2 HIS A 31 31.336 25.506 8.570 1.00 0.00 H new ATOM 0 HB3 HIS A 31 30.635 24.227 7.599 1.00 0.00 H new ATOM 0 HD2 HIS A 31 28.051 24.519 6.809 1.00 0.00 H new ATOM 0 HE1 HIS A 31 27.345 28.360 8.491 1.00 0.00 H new ATOM 0 HE2 HIS A 31 26.374 26.526 6.997 1.00 0.00 H new