USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 120:sc=-0.00378 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0201 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0606 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc=-0.00849 (180deg=-0.109) USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= -0.0177 (180deg=-0.161) USER MOD Single : A 31 HIS : no HD1:sc= -0.294 X(o=-0.29,f=0.057) USER MOD Single : A 32 LYS NZ :NH3+ 166:sc= -0.0513 (180deg=-0.252) USER MOD Single : A 33 TYR OH : rot 78:sc= 0.0227 USER MOD Single : A 37 HIS : no HD1:sc= -0.393 X(o=-0.39,f=0.08) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 11.979 10.475 -3.555 1.00 0.00 N ATOM 41 CA GLY A 4 11.716 9.512 -2.552 1.00 0.00 C ATOM 42 C GLY A 4 11.418 8.198 -3.182 1.00 0.00 C ATOM 43 O GLY A 4 11.017 8.149 -4.354 1.00 0.00 O ATOM 0 HA2 GLY A 4 12.576 9.421 -1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.873 9.832 -1.940 1.00 0.00 H new ATOM 47 N THR A 5 11.612 7.144 -2.458 1.00 0.00 N ATOM 48 CA THR A 5 11.394 5.844 -2.990 1.00 0.00 C ATOM 49 C THR A 5 10.193 5.166 -2.325 1.00 0.00 C ATOM 50 O THR A 5 10.224 4.833 -1.124 1.00 0.00 O ATOM 51 CB THR A 5 12.662 4.977 -2.818 1.00 0.00 C ATOM 52 OG1 THR A 5 13.790 5.693 -3.349 1.00 0.00 O ATOM 53 CG2 THR A 5 12.520 3.649 -3.559 1.00 0.00 C ATOM 0 H THR A 5 11.924 7.162 -1.487 1.00 0.00 H new ATOM 0 HA THR A 5 11.175 5.947 -4.053 1.00 0.00 H new ATOM 0 HB THR A 5 12.803 4.769 -1.757 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.600 5.152 -3.243 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.425 3.057 -3.422 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.665 3.101 -3.163 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.368 3.840 -4.621 1.00 0.00 H new ATOM 61 N PHE A 6 9.133 5.030 -3.088 1.00 0.00 N ATOM 62 CA PHE A 6 7.986 4.262 -2.696 1.00 0.00 C ATOM 63 C PHE A 6 7.879 3.076 -3.633 1.00 0.00 C ATOM 64 O PHE A 6 7.515 3.194 -4.803 1.00 0.00 O ATOM 65 CB PHE A 6 6.687 5.103 -2.570 1.00 0.00 C ATOM 66 CG PHE A 6 6.346 6.005 -3.731 1.00 0.00 C ATOM 67 CD1 PHE A 6 6.844 7.298 -3.785 1.00 0.00 C ATOM 68 CD2 PHE A 6 5.514 5.573 -4.746 1.00 0.00 C ATOM 69 CE1 PHE A 6 6.520 8.136 -4.827 1.00 0.00 C ATOM 70 CE2 PHE A 6 5.191 6.407 -5.793 1.00 0.00 C ATOM 71 CZ PHE A 6 5.693 7.688 -5.833 1.00 0.00 C ATOM 0 H PHE A 6 9.047 5.458 -4.010 1.00 0.00 H new ATOM 0 HA PHE A 6 8.121 3.893 -1.679 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.853 4.419 -2.415 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.766 5.718 -1.674 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.495 7.652 -2.999 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.113 4.571 -4.718 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.913 9.142 -4.856 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.544 6.056 -6.583 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.438 8.342 -6.654 1.00 0.00 H new ATOM 81 N THR A 7 8.259 1.967 -3.118 1.00 0.00 N ATOM 82 CA THR A 7 8.453 0.770 -3.863 1.00 0.00 C ATOM 83 C THR A 7 7.714 -0.373 -3.212 1.00 0.00 C ATOM 84 O THR A 7 7.312 -0.260 -2.060 1.00 0.00 O ATOM 85 CB THR A 7 9.974 0.449 -4.026 1.00 0.00 C ATOM 86 OG1 THR A 7 10.166 -0.749 -4.778 1.00 0.00 O ATOM 87 CG2 THR A 7 10.675 0.321 -2.684 1.00 0.00 C ATOM 0 H THR A 7 8.453 1.859 -2.123 1.00 0.00 H new ATOM 0 HA THR A 7 8.045 0.913 -4.863 1.00 0.00 H new ATOM 0 HB THR A 7 10.415 1.288 -4.564 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.684 -0.549 -5.586 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.730 0.098 -2.844 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.582 1.257 -2.134 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.217 -0.484 -2.110 1.00 0.00 H new ATOM 95 N SER A 8 7.392 -1.360 -4.014 1.00 0.00 N ATOM 96 CA SER A 8 6.798 -2.631 -3.625 1.00 0.00 C ATOM 97 C SER A 8 7.553 -3.326 -2.416 1.00 0.00 C ATOM 98 O SER A 8 8.284 -2.687 -1.640 1.00 0.00 O ATOM 99 CB SER A 8 6.840 -3.510 -4.865 1.00 0.00 C ATOM 100 OG SER A 8 6.164 -2.873 -5.940 1.00 0.00 O ATOM 0 H SER A 8 7.545 -1.300 -5.021 1.00 0.00 H new ATOM 0 HA SER A 8 5.781 -2.471 -3.268 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.875 -3.710 -5.144 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.376 -4.473 -4.653 1.00 0.00 H new ATOM 0 HG SER A 8 6.198 -3.447 -6.734 1.00 0.00 H new ATOM 106 N ASP A 9 7.362 -4.643 -2.256 1.00 0.00 N ATOM 107 CA ASP A 9 7.957 -5.439 -1.131 1.00 0.00 C ATOM 108 C ASP A 9 9.500 -5.439 -1.085 1.00 0.00 C ATOM 109 O ASP A 9 10.107 -6.125 -0.259 1.00 0.00 O ATOM 110 CB ASP A 9 7.422 -6.867 -1.113 1.00 0.00 C ATOM 111 CG ASP A 9 5.967 -6.934 -0.734 1.00 0.00 C ATOM 112 OD1 ASP A 9 5.658 -6.979 0.477 1.00 0.00 O ATOM 113 OD2 ASP A 9 5.094 -6.948 -1.644 1.00 0.00 O ATOM 0 H ASP A 9 6.794 -5.202 -2.893 1.00 0.00 H new ATOM 0 HA ASP A 9 7.635 -4.921 -0.228 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.558 -7.315 -2.097 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.005 -7.461 -0.409 1.00 0.00 H new ATOM 118 N LEU A 10 10.090 -4.624 -1.927 1.00 0.00 N ATOM 119 CA LEU A 10 11.506 -4.370 -2.001 1.00 0.00 C ATOM 120 C LEU A 10 11.941 -3.725 -0.669 1.00 0.00 C ATOM 121 O LEU A 10 12.965 -4.081 -0.097 1.00 0.00 O ATOM 122 CB LEU A 10 11.741 -3.424 -3.224 1.00 0.00 C ATOM 123 CG LEU A 10 13.185 -3.143 -3.709 1.00 0.00 C ATOM 124 CD1 LEU A 10 13.136 -2.440 -5.050 1.00 0.00 C ATOM 125 CD2 LEU A 10 13.963 -2.276 -2.732 1.00 0.00 C ATOM 0 H LEU A 10 9.562 -4.091 -2.618 1.00 0.00 H new ATOM 0 HA LEU A 10 12.095 -5.276 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.189 -3.838 -4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.285 -2.463 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 10 13.695 -4.103 -3.788 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.151 -2.241 -5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 10 12.625 -3.074 -5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.596 -1.498 -4.948 1.00 0.00 H new ATOM 0 HD21 LEU A 10 14.969 -2.107 -3.117 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.456 -1.319 -2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.023 -2.779 -1.767 1.00 0.00 H new ATOM 137 N SER A 11 11.140 -2.792 -0.178 1.00 0.00 N ATOM 138 CA SER A 11 11.390 -2.174 1.114 1.00 0.00 C ATOM 139 C SER A 11 10.439 -2.772 2.158 1.00 0.00 C ATOM 140 O SER A 11 10.506 -2.462 3.342 1.00 0.00 O ATOM 141 CB SER A 11 11.204 -0.671 0.991 1.00 0.00 C ATOM 142 OG SER A 11 9.971 -0.388 0.358 1.00 0.00 O ATOM 0 H SER A 11 10.309 -2.446 -0.657 1.00 0.00 H new ATOM 0 HA SER A 11 12.413 -2.369 1.437 1.00 0.00 H new ATOM 0 HB2 SER A 11 11.230 -0.211 1.979 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.025 -0.240 0.417 1.00 0.00 H new ATOM 0 HG SER A 11 9.857 0.582 0.283 1.00 0.00 H new ATOM 148 N LYS A 12 9.534 -3.620 1.656 1.00 0.00 N ATOM 149 CA LYS A 12 8.522 -4.409 2.407 1.00 0.00 C ATOM 150 C LYS A 12 7.591 -3.618 3.312 1.00 0.00 C ATOM 151 O LYS A 12 6.911 -4.183 4.191 1.00 0.00 O ATOM 152 CB LYS A 12 9.103 -5.626 3.106 1.00 0.00 C ATOM 153 CG LYS A 12 10.077 -5.369 4.235 1.00 0.00 C ATOM 154 CD LYS A 12 10.495 -6.671 4.866 1.00 0.00 C ATOM 155 CE LYS A 12 11.472 -6.459 6.007 1.00 0.00 C ATOM 156 NZ LYS A 12 12.755 -5.872 5.556 1.00 0.00 N ATOM 0 H LYS A 12 9.476 -3.792 0.652 1.00 0.00 H new ATOM 0 HA LYS A 12 7.870 -4.770 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.276 -6.218 3.500 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.606 -6.239 2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 12 10.953 -4.842 3.857 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.616 -4.725 4.984 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.613 -7.195 5.236 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.952 -7.310 4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.019 -5.804 6.752 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.665 -7.413 6.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.433 -5.873 6.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.137 -6.435 4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.597 -4.895 5.237 1.00 0.00 H new ATOM 170 N GLN A 13 7.503 -2.362 3.055 1.00 0.00 N ATOM 171 CA GLN A 13 6.568 -1.506 3.736 1.00 0.00 C ATOM 172 C GLN A 13 5.244 -1.575 2.988 1.00 0.00 C ATOM 173 O GLN A 13 5.081 -2.392 2.066 1.00 0.00 O ATOM 174 CB GLN A 13 7.058 -0.048 3.791 1.00 0.00 C ATOM 175 CG GLN A 13 8.302 0.197 4.625 1.00 0.00 C ATOM 176 CD GLN A 13 8.652 1.674 4.691 1.00 0.00 C ATOM 177 OE1 GLN A 13 7.776 2.539 4.603 1.00 0.00 O ATOM 178 NE2 GLN A 13 9.902 1.980 4.877 1.00 0.00 N ATOM 0 H GLN A 13 8.079 -1.884 2.361 1.00 0.00 H new ATOM 0 HA GLN A 13 6.459 -1.846 4.766 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.253 0.289 2.773 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.252 0.572 4.183 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.145 -0.185 5.634 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.139 -0.357 4.201 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.603 1.242 4.946 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.182 2.958 4.954 1.00 0.00 H new ATOM 234 N GLU A 17 -1.359 4.635 -1.096 1.00 0.00 N ATOM 235 CA GLU A 17 -1.643 5.928 -1.539 1.00 0.00 C ATOM 236 C GLU A 17 -1.301 6.903 -0.441 1.00 0.00 C ATOM 237 O GLU A 17 -0.690 6.545 0.557 1.00 0.00 O ATOM 238 CB GLU A 17 -3.122 6.020 -1.968 1.00 0.00 C ATOM 239 CG GLU A 17 -3.432 5.394 -3.340 1.00 0.00 C ATOM 240 CD GLU A 17 -2.997 3.950 -3.482 1.00 0.00 C ATOM 241 OE1 GLU A 17 -3.689 3.056 -2.981 1.00 0.00 O ATOM 242 OE2 GLU A 17 -1.958 3.691 -4.119 1.00 0.00 O ATOM 0 HA GLU A 17 -1.041 6.178 -2.413 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.737 5.530 -1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.416 7.069 -1.987 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.505 5.457 -3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.944 5.986 -4.114 1.00 0.00 H new ATOM 249 N ALA A 18 -1.662 8.119 -0.663 1.00 0.00 N ATOM 250 CA ALA A 18 -1.279 9.305 0.161 1.00 0.00 C ATOM 251 C ALA A 18 0.247 9.524 0.176 1.00 0.00 C ATOM 252 O ALA A 18 0.761 10.409 0.865 1.00 0.00 O ATOM 253 CB ALA A 18 -1.809 9.218 1.587 1.00 0.00 C ATOM 0 H ALA A 18 -2.260 8.368 -1.451 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.747 10.165 -0.317 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.503 10.104 2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.897 9.159 1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.406 8.328 2.071 1.00 0.00 H new ATOM 259 N VAL A 19 0.947 8.733 -0.606 1.00 0.00 N ATOM 260 CA VAL A 19 2.365 8.885 -0.834 1.00 0.00 C ATOM 261 C VAL A 19 2.529 9.402 -2.253 1.00 0.00 C ATOM 262 O VAL A 19 3.476 10.084 -2.588 1.00 0.00 O ATOM 263 CB VAL A 19 3.104 7.520 -0.714 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.601 7.699 -0.851 1.00 0.00 C ATOM 265 CG2 VAL A 19 2.773 6.822 0.591 1.00 0.00 C ATOM 0 H VAL A 19 0.536 7.949 -1.112 1.00 0.00 H new ATOM 0 HA VAL A 19 2.788 9.564 -0.094 1.00 0.00 H new ATOM 0 HB VAL A 19 2.755 6.889 -1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.093 6.730 -0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.828 8.134 -1.824 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.962 8.362 -0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.306 5.873 0.641 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.075 7.452 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.700 6.639 0.644 1.00 0.00 H new ATOM 275 N ARG A 20 1.510 9.123 -3.047 1.00 0.00 N ATOM 276 CA ARG A 20 1.467 9.444 -4.472 1.00 0.00 C ATOM 277 C ARG A 20 1.508 10.962 -4.693 1.00 0.00 C ATOM 278 O ARG A 20 2.031 11.435 -5.674 1.00 0.00 O ATOM 279 CB ARG A 20 0.161 8.912 -5.068 1.00 0.00 C ATOM 280 CG ARG A 20 -0.162 7.462 -4.795 1.00 0.00 C ATOM 281 CD ARG A 20 0.823 6.491 -5.373 1.00 0.00 C ATOM 282 NE ARG A 20 0.383 5.132 -5.079 1.00 0.00 N ATOM 283 CZ ARG A 20 1.160 4.089 -4.857 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.463 4.173 -5.016 1.00 0.00 N ATOM 285 NH2 ARG A 20 0.609 2.951 -4.498 1.00 0.00 N ATOM 0 H ARG A 20 0.666 8.655 -2.715 1.00 0.00 H new ATOM 0 HA ARG A 20 2.332 8.986 -4.952 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.660 9.522 -4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.195 9.057 -6.148 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.214 7.310 -3.717 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.151 7.240 -5.196 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.905 6.635 -6.450 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.813 6.665 -4.952 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.624 4.972 -5.041 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.885 5.052 -5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.052 3.359 -4.841 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.404 2.885 -4.395 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.194 2.134 -4.322 1.00 0.00 H new ATOM 299 N CYS A 21 0.898 11.695 -3.784 1.00 0.00 N ATOM 300 CA CYS A 21 0.835 13.141 -3.870 1.00 0.00 C ATOM 301 C CYS A 21 1.780 13.777 -2.850 1.00 0.00 C ATOM 302 O CYS A 21 1.969 14.976 -2.838 1.00 0.00 O ATOM 303 CB CYS A 21 -0.618 13.610 -3.640 1.00 0.00 C ATOM 304 SG CYS A 21 -0.943 15.391 -3.919 1.00 0.00 S ATOM 0 H CYS A 21 0.432 11.306 -2.965 1.00 0.00 H new ATOM 0 HA CYS A 21 1.152 13.456 -4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.272 13.035 -4.296 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.899 13.366 -2.616 1.00 0.00 H new ATOM 309 N PHE A 22 2.407 12.948 -2.032 1.00 0.00 N ATOM 310 CA PHE A 22 3.162 13.432 -0.880 1.00 0.00 C ATOM 311 C PHE A 22 4.398 14.231 -1.289 1.00 0.00 C ATOM 312 O PHE A 22 4.594 15.360 -0.838 1.00 0.00 O ATOM 313 CB PHE A 22 3.545 12.262 0.028 1.00 0.00 C ATOM 314 CG PHE A 22 4.123 12.670 1.350 1.00 0.00 C ATOM 315 CD1 PHE A 22 3.290 12.878 2.426 1.00 0.00 C ATOM 316 CD2 PHE A 22 5.490 12.836 1.520 1.00 0.00 C ATOM 317 CE1 PHE A 22 3.793 13.247 3.648 1.00 0.00 C ATOM 318 CE2 PHE A 22 6.004 13.208 2.742 1.00 0.00 C ATOM 319 CZ PHE A 22 5.153 13.414 3.811 1.00 0.00 C ATOM 0 H PHE A 22 2.410 11.934 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 22 2.516 14.115 -0.328 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.661 11.650 0.205 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.268 11.634 -0.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.224 12.749 2.306 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.157 12.672 0.686 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.125 13.407 4.482 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.069 13.338 2.865 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.551 13.705 4.772 1.00 0.00 H new ATOM 329 N ILE A 23 5.202 13.662 -2.151 1.00 0.00 N ATOM 330 CA ILE A 23 6.423 14.304 -2.582 1.00 0.00 C ATOM 331 C ILE A 23 6.091 15.342 -3.644 1.00 0.00 C ATOM 332 O ILE A 23 6.771 16.363 -3.794 1.00 0.00 O ATOM 333 CB ILE A 23 7.500 13.307 -3.118 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.852 12.213 -2.089 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.759 14.061 -3.473 1.00 0.00 C ATOM 336 CD1 ILE A 23 6.870 11.060 -1.972 1.00 0.00 C ATOM 0 H ILE A 23 5.033 12.749 -2.572 1.00 0.00 H new ATOM 0 HA ILE A 23 6.864 14.777 -1.705 1.00 0.00 H new ATOM 0 HB ILE A 23 7.077 12.821 -3.997 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.830 11.805 -2.344 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.948 12.682 -1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 23 9.508 13.363 -3.846 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.536 14.800 -4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.143 14.565 -2.586 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.224 10.356 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.892 11.443 -1.680 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.788 10.553 -2.933 1.00 0.00 H new ATOM 348 N GLU A 24 5.022 15.091 -4.352 1.00 0.00 N ATOM 349 CA GLU A 24 4.507 16.045 -5.326 1.00 0.00 C ATOM 350 C GLU A 24 4.149 17.340 -4.586 1.00 0.00 C ATOM 351 O GLU A 24 4.529 18.452 -4.984 1.00 0.00 O ATOM 352 CB GLU A 24 3.247 15.503 -6.000 1.00 0.00 C ATOM 353 CG GLU A 24 3.393 14.151 -6.645 1.00 0.00 C ATOM 354 CD GLU A 24 4.494 14.109 -7.692 1.00 0.00 C ATOM 355 OE1 GLU A 24 4.374 14.788 -8.730 1.00 0.00 O ATOM 356 OE2 GLU A 24 5.504 13.409 -7.498 1.00 0.00 O ATOM 0 H GLU A 24 4.480 14.230 -4.279 1.00 0.00 H new ATOM 0 HA GLU A 24 5.265 16.222 -6.089 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.452 15.448 -5.256 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.925 16.216 -6.759 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.602 13.408 -5.875 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.447 13.872 -7.109 1.00 0.00 H new ATOM 363 N CYS A 25 3.452 17.176 -3.485 1.00 0.00 N ATOM 364 CA CYS A 25 3.041 18.290 -2.642 1.00 0.00 C ATOM 365 C CYS A 25 4.232 18.865 -1.871 1.00 0.00 C ATOM 366 O CYS A 25 4.178 19.991 -1.393 1.00 0.00 O ATOM 367 CB CYS A 25 1.920 17.875 -1.682 1.00 0.00 C ATOM 368 SG CYS A 25 1.229 19.247 -0.684 1.00 0.00 S ATOM 0 H CYS A 25 3.150 16.264 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 25 2.651 19.072 -3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.115 17.420 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.301 17.108 -1.008 1.00 0.00 H new ATOM 373 N LEU A 26 5.312 18.096 -1.774 1.00 0.00 N ATOM 374 CA LEU A 26 6.545 18.570 -1.147 1.00 0.00 C ATOM 375 C LEU A 26 7.134 19.684 -2.020 1.00 0.00 C ATOM 376 O LEU A 26 7.836 20.577 -1.540 1.00 0.00 O ATOM 377 CB LEU A 26 7.535 17.399 -0.975 1.00 0.00 C ATOM 378 CG LEU A 26 8.897 17.695 -0.332 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.736 18.224 1.082 1.00 0.00 C ATOM 380 CD2 LEU A 26 9.754 16.442 -0.330 1.00 0.00 C ATOM 0 H LEU A 26 5.360 17.139 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 26 6.340 18.969 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.043 16.631 -0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.717 16.968 -1.960 1.00 0.00 H new ATOM 0 HG LEU A 26 9.391 18.466 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.718 18.424 1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.155 19.146 1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.219 17.483 1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.718 16.662 0.128 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.252 15.659 0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.908 16.105 -1.355 1.00 0.00 H new ATOM 392 N LYS A 27 6.819 19.624 -3.306 1.00 0.00 N ATOM 393 CA LYS A 27 7.174 20.677 -4.227 1.00 0.00 C ATOM 394 C LYS A 27 6.178 21.813 -4.069 1.00 0.00 C ATOM 395 O LYS A 27 6.526 22.898 -3.598 1.00 0.00 O ATOM 396 CB LYS A 27 7.178 20.176 -5.673 1.00 0.00 C ATOM 397 CG LYS A 27 8.292 19.206 -5.995 1.00 0.00 C ATOM 398 CD LYS A 27 8.143 18.653 -7.399 1.00 0.00 C ATOM 399 CE LYS A 27 9.353 17.831 -7.807 1.00 0.00 C ATOM 400 NZ LYS A 27 9.671 16.772 -6.828 1.00 0.00 N ATOM 0 H LYS A 27 6.314 18.847 -3.731 1.00 0.00 H new ATOM 0 HA LYS A 27 8.182 21.024 -4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.222 19.695 -5.880 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.255 21.033 -6.342 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.255 19.708 -5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.285 18.387 -5.275 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.247 18.035 -7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.007 19.475 -8.102 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.169 17.378 -8.781 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.215 18.489 -7.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.403 16.145 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.020 17.205 -5.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.814 16.219 -6.625 1.00 0.00 H new ATOM 414 N GLY A 28 4.932 21.547 -4.408 1.00 0.00 N ATOM 415 CA GLY A 28 3.917 22.555 -4.264 1.00 0.00 C ATOM 416 C GLY A 28 2.774 22.363 -5.204 1.00 0.00 C ATOM 417 O GLY A 28 2.602 23.135 -6.145 1.00 0.00 O ATOM 0 H GLY A 28 4.608 20.654 -4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.545 22.545 -3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.360 23.537 -4.433 1.00 0.00 H new ATOM 421 N ILE A 29 2.005 21.343 -4.971 1.00 0.00 N ATOM 422 CA ILE A 29 0.841 21.067 -5.717 1.00 0.00 C ATOM 423 C ILE A 29 -0.246 20.738 -4.723 1.00 0.00 C ATOM 424 O ILE A 29 -0.131 19.839 -3.891 1.00 0.00 O ATOM 425 CB ILE A 29 1.021 19.983 -6.881 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.571 18.650 -6.397 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.888 20.509 -8.001 1.00 0.00 C ATOM 428 CD1 ILE A 29 0.531 17.752 -5.811 1.00 0.00 C ATOM 0 H ILE A 29 2.187 20.666 -4.230 1.00 0.00 H new ATOM 0 HA ILE A 29 0.567 21.948 -6.297 1.00 0.00 H new ATOM 0 HB ILE A 29 0.013 19.801 -7.253 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.051 18.140 -7.232 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.343 18.835 -5.650 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.988 19.746 -8.773 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.429 21.400 -8.429 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.874 20.761 -7.610 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.995 16.820 -5.487 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.067 18.243 -4.955 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.229 17.537 -6.562 1.00 0.00 H new ATOM 440 N GLY A 30 -1.172 21.569 -4.700 1.00 0.00 N ATOM 441 CA GLY A 30 -2.284 21.427 -3.812 1.00 0.00 C ATOM 442 C GLY A 30 -3.401 20.615 -4.402 1.00 0.00 C ATOM 443 O GLY A 30 -3.997 21.024 -5.402 1.00 0.00 O ATOM 0 H GLY A 30 -1.211 22.396 -5.296 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.947 20.956 -2.888 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.660 22.415 -3.547 1.00 0.00 H new ATOM 447 N HIS A 31 -3.662 19.454 -3.792 1.00 0.00 N ATOM 448 CA HIS A 31 -4.771 18.560 -4.163 1.00 0.00 C ATOM 449 C HIS A 31 -4.770 18.219 -5.670 1.00 0.00 C ATOM 450 O HIS A 31 -5.555 18.747 -6.458 1.00 0.00 O ATOM 451 CB HIS A 31 -6.120 19.164 -3.676 1.00 0.00 C ATOM 452 CG HIS A 31 -7.367 18.355 -3.945 1.00 0.00 C ATOM 453 ND1 HIS A 31 -8.521 18.896 -4.463 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.646 17.052 -3.702 1.00 0.00 C ATOM 455 CE1 HIS A 31 -9.443 17.943 -4.522 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.964 16.793 -4.068 1.00 0.00 N ATOM 0 H HIS A 31 -3.103 19.101 -3.015 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.632 17.605 -3.657 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.049 19.331 -2.601 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.242 20.141 -4.143 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.957 16.330 -3.290 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.448 18.085 -4.890 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.458 15.903 -4.001 1.00 0.00 H new ATOM 464 N LYS A 32 -3.830 17.392 -6.064 1.00 0.00 N ATOM 465 CA LYS A 32 -3.706 16.988 -7.465 1.00 0.00 C ATOM 466 C LYS A 32 -4.331 15.612 -7.686 1.00 0.00 C ATOM 467 O LYS A 32 -4.712 15.246 -8.794 1.00 0.00 O ATOM 468 CB LYS A 32 -2.230 16.998 -7.866 1.00 0.00 C ATOM 469 CG LYS A 32 -1.949 16.676 -9.321 1.00 0.00 C ATOM 470 CD LYS A 32 -0.477 16.855 -9.642 1.00 0.00 C ATOM 471 CE LYS A 32 -0.184 16.588 -11.108 1.00 0.00 C ATOM 472 NZ LYS A 32 -0.911 17.504 -12.001 1.00 0.00 N ATOM 0 H LYS A 32 -3.135 16.980 -5.442 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.245 17.696 -8.095 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.817 17.982 -7.643 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.697 16.280 -7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.250 15.650 -9.535 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.546 17.324 -9.963 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.170 17.870 -9.389 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.115 16.180 -9.024 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.887 16.686 -11.285 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.454 15.560 -11.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.509 17.448 -12.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.915 17.235 -12.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.824 18.477 -11.646 1.00 0.00 H new ATOM 486 N TYR A 33 -4.468 14.884 -6.616 1.00 0.00 N ATOM 487 CA TYR A 33 -5.002 13.536 -6.646 1.00 0.00 C ATOM 488 C TYR A 33 -6.256 13.504 -5.799 1.00 0.00 C ATOM 489 O TYR A 33 -6.348 14.272 -4.836 1.00 0.00 O ATOM 490 CB TYR A 33 -3.990 12.540 -6.056 1.00 0.00 C ATOM 491 CG TYR A 33 -2.669 12.413 -6.786 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.747 13.446 -6.785 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.333 11.243 -7.432 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.535 13.332 -7.411 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.115 11.098 -8.051 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.216 12.142 -8.046 1.00 0.00 C ATOM 497 OH TYR A 33 1.014 11.976 -8.631 1.00 0.00 O ATOM 0 H TYR A 33 -4.212 15.205 -5.683 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.214 13.257 -7.678 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.785 12.831 -5.026 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.458 11.556 -6.022 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.991 14.367 -6.276 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.039 10.426 -7.452 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.162 14.157 -7.410 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.863 10.169 -8.540 1.00 0.00 H new ATOM 0 HH TYR A 33 1.682 11.785 -7.940 1.00 0.00 H new ATOM 507 N PRO A 34 -7.212 12.607 -6.108 1.00 0.00 N ATOM 508 CA PRO A 34 -8.487 12.470 -5.369 1.00 0.00 C ATOM 509 C PRO A 34 -8.297 12.308 -3.849 1.00 0.00 C ATOM 510 O PRO A 34 -9.052 12.846 -3.040 1.00 0.00 O ATOM 511 CB PRO A 34 -9.101 11.177 -5.958 1.00 0.00 C ATOM 512 CG PRO A 34 -8.021 10.550 -6.767 1.00 0.00 C ATOM 513 CD PRO A 34 -7.160 11.665 -7.233 1.00 0.00 C ATOM 0 HA PRO A 34 -9.105 13.361 -5.481 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.436 10.507 -5.166 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.971 11.402 -6.574 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.450 9.839 -6.171 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.436 9.998 -7.611 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.142 11.333 -7.436 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.539 12.112 -8.152 1.00 0.00 H new ATOM 521 N PHE A 35 -7.278 11.594 -3.489 1.00 0.00 N ATOM 522 CA PHE A 35 -6.974 11.276 -2.106 1.00 0.00 C ATOM 523 C PHE A 35 -5.873 12.173 -1.553 1.00 0.00 C ATOM 524 O PHE A 35 -5.334 11.922 -0.483 1.00 0.00 O ATOM 525 CB PHE A 35 -6.559 9.806 -2.013 1.00 0.00 C ATOM 526 CG PHE A 35 -5.504 9.439 -3.016 1.00 0.00 C ATOM 527 CD1 PHE A 35 -4.164 9.601 -2.733 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.867 8.969 -4.261 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.215 9.298 -3.669 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.932 8.670 -5.202 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.596 8.831 -4.916 1.00 0.00 C ATOM 0 H PHE A 35 -6.612 11.201 -4.154 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.866 11.450 -1.504 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.188 9.600 -1.009 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.435 9.175 -2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.862 9.970 -1.764 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.913 8.836 -4.493 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.168 9.423 -3.436 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.238 8.307 -6.172 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.849 8.595 -5.659 1.00 0.00 H new ATOM 541 N CYS A 36 -5.543 13.208 -2.269 1.00 0.00 N ATOM 542 CA CYS A 36 -4.490 14.098 -1.839 1.00 0.00 C ATOM 543 C CYS A 36 -5.054 15.191 -0.973 1.00 0.00 C ATOM 544 O CYS A 36 -5.771 16.078 -1.443 1.00 0.00 O ATOM 545 CB CYS A 36 -3.739 14.681 -3.028 1.00 0.00 C ATOM 546 SG CYS A 36 -2.416 15.852 -2.605 1.00 0.00 S ATOM 0 H CYS A 36 -5.984 13.461 -3.153 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.776 13.521 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.308 13.861 -3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.454 15.184 -3.678 1.00 0.00 H new ATOM 551 N HIS A 37 -4.743 15.127 0.287 1.00 0.00 N ATOM 552 CA HIS A 37 -5.240 16.087 1.236 1.00 0.00 C ATOM 553 C HIS A 37 -4.193 17.136 1.543 1.00 0.00 C ATOM 554 O HIS A 37 -4.390 17.996 2.403 1.00 0.00 O ATOM 555 CB HIS A 37 -5.730 15.395 2.514 1.00 0.00 C ATOM 556 CG HIS A 37 -7.008 14.612 2.338 1.00 0.00 C ATOM 557 ND1 HIS A 37 -8.199 14.942 2.947 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.262 13.496 1.609 1.00 0.00 C ATOM 559 CE1 HIS A 37 -9.120 14.046 2.583 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.603 13.141 1.764 1.00 0.00 N ATOM 0 H HIS A 37 -4.139 14.410 0.689 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.095 16.594 0.788 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.951 14.722 2.872 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.881 16.148 3.287 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -6.541 12.966 1.004 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -10.149 14.057 2.912 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.085 12.350 1.336 1.00 0.00 H new ATOM 568 N CYS A 38 -3.106 17.085 0.832 1.00 0.00 N ATOM 569 CA CYS A 38 -2.032 18.023 1.025 1.00 0.00 C ATOM 570 C CYS A 38 -2.245 19.235 0.123 1.00 0.00 C ATOM 571 O CYS A 38 -2.476 19.090 -1.093 1.00 0.00 O ATOM 572 CB CYS A 38 -0.681 17.359 0.726 1.00 0.00 C ATOM 573 SG CYS A 38 0.769 18.399 1.093 1.00 0.00 S ATOM 0 H CYS A 38 -2.935 16.394 0.102 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.026 18.351 2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.607 16.438 1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.654 17.078 -0.327 1.00 0.00 H new