USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 26 LYS NZ :NH3+ -161:sc= 1.15 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 15:sc= 1.15 USER MOD Set 2.1: A 11 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 140:sc= 0.203 (180deg=-0.0933) USER MOD Single : A 16 SER OG : rot -47:sc= 0.983 USER MOD Single : A 17 GLN : amide:sc= 1.99 K(o=2,f=-7.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 171:sc= 0.968 (180deg=0.515) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.851 -0.285 -7.662 1.00 0.00 N ATOM 2 CA VAL A 1 -5.691 0.370 -6.646 1.00 0.00 C ATOM 3 C VAL A 1 -5.574 1.872 -6.853 1.00 0.00 C ATOM 4 O VAL A 1 -4.583 2.293 -7.444 1.00 0.00 O ATOM 5 CB VAL A 1 -5.283 -0.056 -5.224 1.00 0.00 C ATOM 6 CG1 VAL A 1 -3.806 0.230 -4.917 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.161 0.569 -4.133 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.358 -1.096 -7.235 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.449 -0.617 -8.446 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.151 0.394 -8.024 1.00 0.00 H new ATOM 0 HA VAL A 1 -6.732 0.067 -6.757 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.437 -1.135 -5.209 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.577 -0.091 -3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -3.176 -0.314 -5.621 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.615 1.299 -5.011 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.822 0.229 -3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.088 1.655 -4.185 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.198 0.267 -4.283 1.00 0.00 H new ATOM 19 N GLY A 2 -6.569 2.639 -6.411 1.00 0.00 N ATOM 20 CA GLY A 2 -6.588 4.086 -6.582 1.00 0.00 C ATOM 21 C GLY A 2 -5.506 4.744 -5.728 1.00 0.00 C ATOM 22 O GLY A 2 -4.677 5.492 -6.231 1.00 0.00 O ATOM 0 H GLY A 2 -7.386 2.271 -5.923 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.432 4.335 -7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.566 4.477 -6.304 1.00 0.00 H new ATOM 26 N GLU A 3 -5.529 4.453 -4.427 1.00 0.00 N ATOM 27 CA GLU A 3 -4.599 4.899 -3.412 1.00 0.00 C ATOM 28 C GLU A 3 -5.003 4.134 -2.151 1.00 0.00 C ATOM 29 O GLU A 3 -6.034 3.458 -2.155 1.00 0.00 O ATOM 30 CB GLU A 3 -4.667 6.423 -3.214 1.00 0.00 C ATOM 31 CG GLU A 3 -6.109 6.944 -3.194 1.00 0.00 C ATOM 32 CD GLU A 3 -6.201 8.349 -2.615 1.00 0.00 C ATOM 33 OE1 GLU A 3 -6.927 8.557 -1.640 1.00 0.00 O ATOM 34 OE2 GLU A 3 -5.451 9.301 -3.230 1.00 0.00 O ATOM 0 H GLU A 3 -6.256 3.854 -4.035 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.563 4.700 -3.686 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.174 6.688 -2.278 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.116 6.916 -4.015 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.509 6.943 -4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.730 6.268 -2.606 1.00 0.00 H new ATOM 42 N CYS A 4 -4.212 4.226 -1.085 1.00 0.00 N ATOM 43 CA CYS A 4 -4.551 3.619 0.194 1.00 0.00 C ATOM 44 C CYS A 4 -5.894 4.132 0.692 1.00 0.00 C ATOM 45 O CYS A 4 -6.298 5.275 0.458 1.00 0.00 O ATOM 46 CB CYS A 4 -3.505 3.900 1.276 1.00 0.00 C ATOM 47 SG CYS A 4 -1.801 3.509 0.843 1.00 0.00 S ATOM 0 H CYS A 4 -3.321 4.723 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.589 2.544 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.559 4.956 1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.772 3.333 2.168 1.00 0.00 H new ATOM 52 N VAL A 5 -6.531 3.290 1.491 1.00 0.00 N ATOM 53 CA VAL A 5 -7.782 3.578 2.156 1.00 0.00 C ATOM 54 C VAL A 5 -7.402 4.335 3.419 1.00 0.00 C ATOM 55 O VAL A 5 -7.348 3.798 4.523 1.00 0.00 O ATOM 56 CB VAL A 5 -8.573 2.290 2.407 1.00 0.00 C ATOM 57 CG1 VAL A 5 -9.949 2.650 2.978 1.00 0.00 C ATOM 58 CG2 VAL A 5 -8.743 1.528 1.086 1.00 0.00 C ATOM 0 H VAL A 5 -6.175 2.357 1.698 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.456 4.188 1.555 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.037 1.660 3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -10.518 1.738 3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.824 3.192 3.916 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.486 3.277 2.266 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.306 0.612 1.264 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.282 2.152 0.373 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.762 1.279 0.681 1.00 0.00 H new ATOM 68 N ARG A 6 -7.052 5.597 3.183 1.00 0.00 N ATOM 69 CA ARG A 6 -6.584 6.542 4.188 1.00 0.00 C ATOM 70 C ARG A 6 -5.464 5.925 5.032 1.00 0.00 C ATOM 71 O ARG A 6 -5.488 5.953 6.259 1.00 0.00 O ATOM 72 CB ARG A 6 -7.767 7.090 5.003 1.00 0.00 C ATOM 73 CG ARG A 6 -8.813 7.785 4.111 1.00 0.00 C ATOM 74 CD ARG A 6 -8.349 9.163 3.604 1.00 0.00 C ATOM 75 NE ARG A 6 -8.925 9.498 2.287 1.00 0.00 N ATOM 76 CZ ARG A 6 -8.418 9.113 1.102 1.00 0.00 C ATOM 77 NH1 ARG A 6 -7.380 8.275 1.053 1.00 0.00 N ATOM 78 NH2 ARG A 6 -8.934 9.560 -0.045 1.00 0.00 N ATOM 0 H ARG A 6 -7.089 6.003 2.248 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.136 7.408 3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.241 6.273 5.547 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.398 7.797 5.746 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.037 7.146 3.257 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.740 7.903 4.672 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.632 9.928 4.327 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.261 9.175 3.536 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.773 10.065 2.274 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.967 7.923 1.917 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.000 7.986 0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.725 10.204 -0.032 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.537 9.258 -0.935 1.00 0.00 H new ATOM 92 N GLY A 7 -4.464 5.388 4.329 1.00 0.00 N ATOM 93 CA GLY A 7 -3.202 4.951 4.888 1.00 0.00 C ATOM 94 C GLY A 7 -3.180 3.496 5.355 1.00 0.00 C ATOM 95 O GLY A 7 -2.177 3.051 5.907 1.00 0.00 O ATOM 0 H GLY A 7 -4.522 5.245 3.321 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.421 5.090 4.140 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.952 5.593 5.733 1.00 0.00 H new ATOM 99 N ARG A 8 -4.256 2.738 5.128 1.00 0.00 N ATOM 100 CA ARG A 8 -4.375 1.325 5.358 1.00 0.00 C ATOM 101 C ARG A 8 -5.001 0.763 4.090 1.00 0.00 C ATOM 102 O ARG A 8 -5.508 1.517 3.262 1.00 0.00 O ATOM 103 CB ARG A 8 -5.260 1.067 6.568 1.00 0.00 C ATOM 104 CG ARG A 8 -4.538 1.744 7.727 1.00 0.00 C ATOM 105 CD ARG A 8 -5.054 1.320 9.092 1.00 0.00 C ATOM 106 NE ARG A 8 -4.729 -0.080 9.422 1.00 0.00 N ATOM 107 CZ ARG A 8 -5.546 -1.141 9.303 1.00 0.00 C ATOM 108 NH1 ARG A 8 -6.774 -0.999 8.790 1.00 0.00 N ATOM 109 NH2 ARG A 8 -5.125 -2.349 9.696 1.00 0.00 N ATOM 0 H ARG A 8 -5.116 3.138 4.753 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.414 0.855 5.567 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.257 1.483 6.425 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.383 -0.001 6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.474 1.518 7.663 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.641 2.825 7.628 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.630 1.975 9.854 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.135 1.453 9.123 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.790 -0.262 9.776 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.096 -0.080 8.486 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.387 -1.809 8.703 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.188 -2.461 10.084 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.741 -3.157 9.608 1.00 0.00 H new ATOM 123 N CYS A 9 -4.955 -0.547 3.926 1.00 0.00 N ATOM 124 CA CYS A 9 -5.716 -1.281 2.934 1.00 0.00 C ATOM 125 C CYS A 9 -6.267 -2.561 3.570 1.00 0.00 C ATOM 126 O CYS A 9 -5.856 -2.903 4.681 1.00 0.00 O ATOM 127 CB CYS A 9 -4.851 -1.567 1.711 1.00 0.00 C ATOM 128 SG CYS A 9 -5.178 -0.438 0.337 1.00 0.00 S ATOM 0 H CYS A 9 -4.366 -1.149 4.501 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.561 -0.684 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.800 -1.495 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.024 -2.592 1.382 1.00 0.00 H new ATOM 133 N PRO A 10 -7.202 -3.261 2.903 1.00 0.00 N ATOM 134 CA PRO A 10 -7.781 -4.496 3.411 1.00 0.00 C ATOM 135 C PRO A 10 -6.773 -5.649 3.450 1.00 0.00 C ATOM 136 O PRO A 10 -5.638 -5.522 2.993 1.00 0.00 O ATOM 137 CB PRO A 10 -8.930 -4.844 2.453 1.00 0.00 C ATOM 138 CG PRO A 10 -9.228 -3.535 1.726 1.00 0.00 C ATOM 139 CD PRO A 10 -7.852 -2.879 1.659 1.00 0.00 C ATOM 0 HA PRO A 10 -8.115 -4.354 4.439 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.641 -5.629 1.755 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.804 -5.205 2.995 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.645 -3.707 0.734 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.945 -2.921 2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.288 -3.228 0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.933 -1.796 1.571 1.00 0.00 H new ATOM 147 N SER A 11 -7.228 -6.776 4.006 1.00 0.00 N ATOM 148 CA SER A 11 -6.618 -8.103 3.954 1.00 0.00 C ATOM 149 C SER A 11 -5.092 -8.119 3.899 1.00 0.00 C ATOM 150 O SER A 11 -4.489 -8.731 3.013 1.00 0.00 O ATOM 151 CB SER A 11 -7.258 -8.913 2.818 1.00 0.00 C ATOM 152 OG SER A 11 -7.059 -8.250 1.584 1.00 0.00 O ATOM 0 H SER A 11 -8.095 -6.782 4.543 1.00 0.00 H new ATOM 0 HA SER A 11 -6.831 -8.581 4.910 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.821 -9.911 2.780 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.324 -9.039 3.005 1.00 0.00 H new ATOM 0 HG SER A 11 -7.468 -8.772 0.862 1.00 0.00 H new ATOM 158 N GLY A 12 -4.482 -7.462 4.880 1.00 0.00 N ATOM 159 CA GLY A 12 -3.041 -7.382 5.052 1.00 0.00 C ATOM 160 C GLY A 12 -2.323 -6.982 3.763 1.00 0.00 C ATOM 161 O GLY A 12 -1.339 -7.614 3.378 1.00 0.00 O ATOM 0 H GLY A 12 -4.997 -6.955 5.600 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.810 -6.658 5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.664 -8.347 5.391 1.00 0.00 H new ATOM 165 N MET A 13 -2.846 -5.987 3.050 1.00 0.00 N ATOM 166 CA MET A 13 -2.144 -5.334 1.952 1.00 0.00 C ATOM 167 C MET A 13 -1.405 -4.142 2.560 1.00 0.00 C ATOM 168 O MET A 13 -1.990 -3.419 3.365 1.00 0.00 O ATOM 169 CB MET A 13 -3.148 -4.896 0.883 1.00 0.00 C ATOM 170 CG MET A 13 -3.988 -6.032 0.278 1.00 0.00 C ATOM 171 SD MET A 13 -3.117 -7.290 -0.686 1.00 0.00 S ATOM 172 CE MET A 13 -4.524 -8.105 -1.472 1.00 0.00 C ATOM 0 H MET A 13 -3.778 -5.609 3.221 1.00 0.00 H new ATOM 0 HA MET A 13 -1.436 -6.003 1.462 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.822 -4.158 1.319 1.00 0.00 H new ATOM 0 HB3 MET A 13 -2.606 -4.397 0.079 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.511 -6.534 1.092 1.00 0.00 H new ATOM 0 HG3 MET A 13 -4.749 -5.584 -0.362 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.167 -8.914 -2.109 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.184 -8.511 -0.705 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.072 -7.382 -2.077 1.00 0.00 H new ATOM 182 N CYS A 14 -0.132 -3.923 2.209 1.00 0.00 N ATOM 183 CA CYS A 14 0.610 -2.837 2.829 1.00 0.00 C ATOM 184 C CYS A 14 0.226 -1.571 2.096 1.00 0.00 C ATOM 185 O CYS A 14 0.239 -1.561 0.866 1.00 0.00 O ATOM 186 CB CYS A 14 2.134 -2.977 2.680 1.00 0.00 C ATOM 187 SG CYS A 14 2.919 -4.514 3.195 1.00 0.00 S ATOM 0 H CYS A 14 0.386 -4.468 1.520 1.00 0.00 H new ATOM 0 HA CYS A 14 0.371 -2.836 3.892 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.379 -2.817 1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.596 -2.166 3.242 1.00 0.00 H new ATOM 192 N CYS A 15 -0.081 -0.506 2.834 1.00 0.00 N ATOM 193 CA CYS A 15 -0.180 0.813 2.242 1.00 0.00 C ATOM 194 C CYS A 15 1.254 1.249 1.972 1.00 0.00 C ATOM 195 O CYS A 15 2.054 1.345 2.901 1.00 0.00 O ATOM 196 CB CYS A 15 -0.881 1.784 3.190 1.00 0.00 C ATOM 197 SG CYS A 15 -0.745 3.494 2.629 1.00 0.00 S ATOM 0 H CYS A 15 -0.263 -0.537 3.837 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.772 0.800 1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.933 1.513 3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.448 1.694 4.186 1.00 0.00 H new ATOM 202 N SER A 16 1.611 1.397 0.698 1.00 0.00 N ATOM 203 CA SER A 16 2.961 1.741 0.315 1.00 0.00 C ATOM 204 C SER A 16 3.336 3.091 0.925 1.00 0.00 C ATOM 205 O SER A 16 2.481 3.966 1.080 1.00 0.00 O ATOM 206 CB SER A 16 3.090 1.900 -1.202 1.00 0.00 C ATOM 207 OG SER A 16 2.276 2.942 -1.684 1.00 0.00 O ATOM 0 H SER A 16 0.970 1.281 -0.087 1.00 0.00 H new ATOM 0 HA SER A 16 3.609 0.938 0.665 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.130 2.100 -1.460 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.814 0.966 -1.691 1.00 0.00 H new ATOM 0 HG SER A 16 1.377 2.858 -1.302 1.00 0.00 H new ATOM 213 N GLN A 17 4.632 3.318 1.117 1.00 0.00 N ATOM 214 CA GLN A 17 5.122 4.652 1.436 1.00 0.00 C ATOM 215 C GLN A 17 4.776 5.675 0.334 1.00 0.00 C ATOM 216 O GLN A 17 4.816 6.878 0.574 1.00 0.00 O ATOM 217 CB GLN A 17 6.598 4.583 1.809 1.00 0.00 C ATOM 218 CG GLN A 17 7.409 4.282 0.562 1.00 0.00 C ATOM 219 CD GLN A 17 8.700 3.554 0.903 1.00 0.00 C ATOM 220 OE1 GLN A 17 8.902 2.410 0.498 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.575 4.180 1.677 1.00 0.00 N ATOM 0 H GLN A 17 5.355 2.601 1.058 1.00 0.00 H new ATOM 0 HA GLN A 17 4.601 5.033 2.315 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.920 5.527 2.249 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.761 3.810 2.560 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.816 3.674 -0.122 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.640 5.212 0.043 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.384 5.129 1.999 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.440 3.713 1.950 1.00 0.00 H new ATOM 230 N PHE A 18 4.407 5.204 -0.865 1.00 0.00 N ATOM 231 CA PHE A 18 4.049 5.950 -2.029 1.00 0.00 C ATOM 232 C PHE A 18 2.537 6.186 -2.147 1.00 0.00 C ATOM 233 O PHE A 18 2.084 6.726 -3.152 1.00 0.00 O ATOM 234 CB PHE A 18 4.538 5.087 -3.171 1.00 0.00 C ATOM 235 CG PHE A 18 5.931 4.483 -3.060 1.00 0.00 C ATOM 236 CD1 PHE A 18 7.028 5.294 -2.714 1.00 0.00 C ATOM 237 CD2 PHE A 18 6.140 3.124 -3.365 1.00 0.00 C ATOM 238 CE1 PHE A 18 8.317 4.739 -2.620 1.00 0.00 C ATOM 239 CE2 PHE A 18 7.432 2.576 -3.288 1.00 0.00 C ATOM 240 CZ PHE A 18 8.517 3.376 -2.892 1.00 0.00 C ATOM 0 H PHE A 18 4.354 4.200 -1.036 1.00 0.00 H new ATOM 0 HA PHE A 18 4.486 6.948 -2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.828 4.270 -3.301 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.504 5.686 -4.081 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.880 6.346 -2.520 1.00 0.00 H new ATOM 0 HD2 PHE A 18 5.307 2.502 -3.658 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.153 5.362 -2.338 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.591 1.537 -3.534 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.502 2.944 -2.797 1.00 0.00 H new ATOM 250 N GLY A 19 1.747 5.758 -1.157 1.00 0.00 N ATOM 251 CA GLY A 19 0.336 6.039 -1.065 1.00 0.00 C ATOM 252 C GLY A 19 -0.575 5.147 -1.919 1.00 0.00 C ATOM 253 O GLY A 19 -1.789 5.343 -1.905 1.00 0.00 O ATOM 0 H GLY A 19 2.094 5.192 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.032 5.945 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.171 7.077 -1.353 1.00 0.00 H new ATOM 257 N TYR A 20 -0.027 4.153 -2.627 1.00 0.00 N ATOM 258 CA TYR A 20 -0.795 3.058 -3.228 1.00 0.00 C ATOM 259 C TYR A 20 -0.727 1.895 -2.247 1.00 0.00 C ATOM 260 O TYR A 20 -0.224 2.080 -1.145 1.00 0.00 O ATOM 261 CB TYR A 20 -0.225 2.673 -4.597 1.00 0.00 C ATOM 262 CG TYR A 20 -0.224 3.852 -5.547 1.00 0.00 C ATOM 263 CD1 TYR A 20 -1.411 4.192 -6.224 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.839 4.773 -5.501 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.539 5.455 -6.825 1.00 0.00 C ATOM 266 CE2 TYR A 20 0.690 6.052 -6.062 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.512 6.401 -6.700 1.00 0.00 C ATOM 268 OH TYR A 20 -0.677 7.652 -7.214 1.00 0.00 O ATOM 0 H TYR A 20 0.976 4.086 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.829 3.353 -3.404 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.792 2.300 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.815 1.861 -5.023 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.223 3.482 -6.281 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.772 4.496 -5.033 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.430 5.698 -7.384 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.498 6.766 -6.003 1.00 0.00 H new ATOM 0 HH TYR A 20 0.127 8.185 -7.042 1.00 0.00 H new ATOM 278 N CYS A 21 -1.181 0.693 -2.599 1.00 0.00 N ATOM 279 CA CYS A 21 -1.178 -0.401 -1.632 1.00 0.00 C ATOM 280 C CYS A 21 -1.171 -1.768 -2.300 1.00 0.00 C ATOM 281 O CYS A 21 -1.567 -1.895 -3.459 1.00 0.00 O ATOM 282 CB CYS A 21 -2.353 -0.284 -0.655 1.00 0.00 C ATOM 283 SG CYS A 21 -3.890 -1.076 -1.159 1.00 0.00 S ATOM 0 H CYS A 21 -1.546 0.456 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.249 -0.312 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.047 -0.708 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.553 0.774 -0.485 1.00 0.00 H new ATOM 288 N GLY A 22 -0.703 -2.780 -1.566 1.00 0.00 N ATOM 289 CA GLY A 22 -0.601 -4.146 -2.008 1.00 0.00 C ATOM 290 C GLY A 22 0.315 -4.882 -1.036 1.00 0.00 C ATOM 291 O GLY A 22 1.124 -4.284 -0.328 1.00 0.00 O ATOM 0 H GLY A 22 -0.375 -2.650 -0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.585 -4.614 -2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.199 -4.191 -3.020 1.00 0.00 H new ATOM 295 N LYS A 23 0.152 -6.194 -0.964 1.00 0.00 N ATOM 296 CA LYS A 23 0.916 -7.062 -0.082 1.00 0.00 C ATOM 297 C LYS A 23 2.240 -7.421 -0.759 1.00 0.00 C ATOM 298 O LYS A 23 2.373 -8.520 -1.292 1.00 0.00 O ATOM 299 CB LYS A 23 0.075 -8.313 0.221 1.00 0.00 C ATOM 300 CG LYS A 23 0.695 -9.283 1.244 1.00 0.00 C ATOM 301 CD LYS A 23 -0.037 -10.639 1.287 1.00 0.00 C ATOM 302 CE LYS A 23 -1.317 -10.681 2.139 1.00 0.00 C ATOM 303 NZ LYS A 23 -2.290 -9.634 1.778 1.00 0.00 N ATOM 0 H LYS A 23 -0.531 -6.696 -1.531 1.00 0.00 H new ATOM 0 HA LYS A 23 1.145 -6.563 0.860 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.901 -7.996 0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.096 -8.852 -0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.744 -9.447 0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.669 -8.828 2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.292 -10.925 0.267 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.654 -11.392 1.666 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.787 -11.658 2.029 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.050 -10.573 3.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.186 -9.806 2.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.915 -8.703 2.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.456 -9.653 0.751 1.00 0.00 H new ATOM 317 N GLY A 24 3.234 -6.528 -0.742 1.00 0.00 N ATOM 318 CA GLY A 24 4.559 -6.936 -1.179 1.00 0.00 C ATOM 319 C GLY A 24 5.597 -5.814 -1.228 1.00 0.00 C ATOM 320 O GLY A 24 5.241 -4.639 -1.107 1.00 0.00 O ATOM 0 H GLY A 24 3.148 -5.557 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.921 -7.717 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.478 -7.379 -2.172 1.00 0.00 H new ATOM 324 N PRO A 25 6.876 -6.185 -1.447 1.00 0.00 N ATOM 325 CA PRO A 25 8.030 -5.292 -1.523 1.00 0.00 C ATOM 326 C PRO A 25 7.858 -4.085 -2.444 1.00 0.00 C ATOM 327 O PRO A 25 8.524 -3.068 -2.257 1.00 0.00 O ATOM 328 CB PRO A 25 9.198 -6.157 -2.000 1.00 0.00 C ATOM 329 CG PRO A 25 8.846 -7.535 -1.453 1.00 0.00 C ATOM 330 CD PRO A 25 7.324 -7.567 -1.589 1.00 0.00 C ATOM 0 HA PRO A 25 8.188 -4.851 -0.539 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.279 -6.162 -3.087 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.151 -5.799 -1.611 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.321 -8.332 -2.025 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.163 -7.653 -0.417 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.028 -7.976 -2.555 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.878 -8.202 -0.824 1.00 0.00 H new ATOM 338 N LYS A 26 6.988 -4.177 -3.452 1.00 0.00 N ATOM 339 CA LYS A 26 6.606 -3.015 -4.235 1.00 0.00 C ATOM 340 C LYS A 26 6.174 -1.884 -3.298 1.00 0.00 C ATOM 341 O LYS A 26 6.749 -0.795 -3.307 1.00 0.00 O ATOM 342 CB LYS A 26 5.442 -3.371 -5.166 1.00 0.00 C ATOM 343 CG LYS A 26 5.834 -4.290 -6.332 1.00 0.00 C ATOM 344 CD LYS A 26 4.589 -4.689 -7.143 1.00 0.00 C ATOM 345 CE LYS A 26 4.074 -3.545 -8.036 1.00 0.00 C ATOM 346 NZ LYS A 26 2.678 -3.756 -8.473 1.00 0.00 N ATOM 0 H LYS A 26 6.539 -5.046 -3.740 1.00 0.00 H new ATOM 0 HA LYS A 26 7.460 -2.693 -4.831 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.659 -3.855 -4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.018 -2.451 -5.568 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.550 -3.782 -6.979 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.328 -5.183 -5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.826 -5.552 -7.765 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.797 -4.996 -6.460 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.143 -2.603 -7.491 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.716 -3.454 -8.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.480 -3.161 -9.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.540 -4.756 -8.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.030 -3.500 -7.701 1.00 0.00 H new ATOM 360 N TYR A 27 5.211 -2.156 -2.419 1.00 0.00 N ATOM 361 CA TYR A 27 4.519 -1.130 -1.684 1.00 0.00 C ATOM 362 C TYR A 27 5.244 -0.877 -0.376 1.00 0.00 C ATOM 363 O TYR A 27 5.816 0.198 -0.191 1.00 0.00 O ATOM 364 CB TYR A 27 3.093 -1.624 -1.432 1.00 0.00 C ATOM 365 CG TYR A 27 2.320 -1.949 -2.705 1.00 0.00 C ATOM 366 CD1 TYR A 27 1.701 -0.932 -3.461 1.00 0.00 C ATOM 367 CD2 TYR A 27 2.389 -3.250 -3.237 1.00 0.00 C ATOM 368 CE1 TYR A 27 1.229 -1.192 -4.758 1.00 0.00 C ATOM 369 CE2 TYR A 27 1.912 -3.512 -4.534 1.00 0.00 C ATOM 370 CZ TYR A 27 1.362 -2.475 -5.305 1.00 0.00 C ATOM 371 OH TYR A 27 0.991 -2.720 -6.598 1.00 0.00 O ATOM 0 H TYR A 27 4.897 -3.102 -2.205 1.00 0.00 H new ATOM 0 HA TYR A 27 4.490 -0.193 -2.241 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.133 -2.515 -0.805 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.549 -0.864 -0.872 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.589 0.056 -3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.810 -4.051 -2.647 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.764 -0.404 -5.333 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.969 -4.512 -4.938 1.00 0.00 H new ATOM 0 HH TYR A 27 0.881 -1.870 -7.073 1.00 0.00 H new ATOM 381 N CYS A 28 5.235 -1.881 0.499 1.00 0.00 N ATOM 382 CA CYS A 28 5.867 -1.810 1.804 1.00 0.00 C ATOM 383 C CYS A 28 7.367 -1.635 1.551 1.00 0.00 C ATOM 384 O CYS A 28 7.877 -0.514 1.479 1.00 0.00 O ATOM 385 CB CYS A 28 5.557 -3.032 2.708 1.00 0.00 C ATOM 386 SG CYS A 28 4.655 -4.463 2.050 1.00 0.00 S ATOM 0 H CYS A 28 4.781 -2.776 0.314 1.00 0.00 H new ATOM 0 HA CYS A 28 5.465 -0.967 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.510 -3.400 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.993 -2.663 3.565 1.00 0.00 H new ATOM 391 N GLY A 29 8.049 -2.755 1.309 1.00 0.00 N ATOM 392 CA GLY A 29 9.474 -2.809 1.048 1.00 0.00 C ATOM 393 C GLY A 29 10.262 -1.950 2.030 1.00 0.00 C ATOM 394 O GLY A 29 10.107 -2.065 3.244 1.00 0.00 O ATOM 0 H GLY A 29 7.605 -3.673 1.290 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.816 -3.842 1.112 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.670 -2.471 0.031 1.00 0.00 H new ATOM 398 N ARG A 30 11.101 -1.074 1.487 1.00 0.00 N ATOM 399 CA ARG A 30 11.923 -0.127 2.227 1.00 0.00 C ATOM 400 C ARG A 30 11.086 0.932 2.961 1.00 0.00 C ATOM 401 O ARG A 30 11.154 2.107 2.607 1.00 0.00 O ATOM 402 CB ARG A 30 13.074 0.453 1.385 1.00 0.00 C ATOM 403 CG ARG A 30 12.731 1.312 0.161 1.00 0.00 C ATOM 404 CD ARG A 30 11.962 0.531 -0.899 1.00 0.00 C ATOM 405 NE ARG A 30 10.503 0.650 -0.731 1.00 0.00 N ATOM 406 CZ ARG A 30 9.607 -0.055 -1.430 1.00 0.00 C ATOM 407 NH1 ARG A 30 10.035 -0.863 -2.394 1.00 0.00 N ATOM 408 NH2 ARG A 30 8.305 0.012 -1.162 1.00 0.00 N ATOM 409 OXT ARG A 30 10.310 0.500 3.993 1.00 0.00 O ATOM 0 H ARG A 30 11.231 -1.003 0.478 1.00 0.00 H new ATOM 0 HA ARG A 30 12.417 -0.695 3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 30 13.697 1.055 2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.686 -0.381 1.042 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.138 2.170 0.477 1.00 0.00 H new ATOM 0 HG3 ARG A 30 13.651 1.703 -0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.242 0.892 -1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.247 -0.520 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 30 10.154 1.312 -0.038 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.033 -0.938 -2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.366 -1.408 -2.937 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.970 0.612 -0.408 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.643 -0.536 -1.711 1.00 0.00 H new TER 424 ARG A 30