USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 235 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 1 ALA N :NH3+ 156:sc= 0.49 (180deg=0.281) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.686 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+ -124:sc= 1.17 (180deg=-0.118) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.652 18.206 22.356 1.00 0.00 N ATOM 2 CA ALA A 1 23.432 18.683 23.731 1.00 0.00 C ATOM 3 C ALA A 1 22.824 20.081 23.713 1.00 0.00 C ATOM 4 O ALA A 1 23.052 20.834 22.769 1.00 0.00 O ATOM 5 CB ALA A 1 24.724 18.649 24.558 1.00 0.00 C ATOM 0 H1 ALA A 1 24.401 17.484 22.355 1.00 0.00 H new ATOM 0 H2 ALA A 1 22.772 17.793 21.987 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.939 19.004 21.754 1.00 0.00 H new ATOM 0 HA ALA A 1 22.728 18.005 24.214 1.00 0.00 H new ATOM 0 HB1 ALA A 1 24.520 19.009 25.567 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.098 17.626 24.606 1.00 0.00 H new ATOM 0 HB3 ALA A 1 25.473 19.288 24.090 1.00 0.00 H new ATOM 13 N PHE A 2 22.072 20.451 24.751 1.00 0.00 N ATOM 14 CA PHE A 2 21.454 21.783 24.846 1.00 0.00 C ATOM 15 C PHE A 2 22.501 22.906 24.971 1.00 0.00 C ATOM 16 O PHE A 2 23.555 22.739 25.597 1.00 0.00 O ATOM 17 CB PHE A 2 20.493 21.831 26.045 1.00 0.00 C ATOM 18 CG PHE A 2 19.372 20.804 26.097 1.00 0.00 C ATOM 19 CD1 PHE A 2 18.853 20.198 24.933 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.813 20.483 27.348 1.00 0.00 C ATOM 21 CE1 PHE A 2 17.803 19.267 25.031 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.760 19.557 27.438 1.00 0.00 C ATOM 23 CZ PHE A 2 17.261 18.937 26.283 1.00 0.00 C ATOM 0 H PHE A 2 21.873 19.844 25.546 1.00 0.00 H new ATOM 0 HA PHE A 2 20.903 21.951 23.921 1.00 0.00 H new ATOM 0 HB2 PHE A 2 21.086 21.726 26.954 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.041 22.822 26.072 1.00 0.00 H new ATOM 0 HD1 PHE A 2 19.262 20.449 23.966 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.195 20.951 28.243 1.00 0.00 H new ATOM 0 HE1 PHE A 2 17.412 18.803 24.138 1.00 0.00 H new ATOM 0 HE2 PHE A 2 17.333 19.321 28.401 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.465 18.211 26.357 1.00 0.00 H new ATOM 33 N CYS A 3 22.195 24.076 24.408 1.00 0.00 N ATOM 34 CA CYS A 3 23.059 25.253 24.470 1.00 0.00 C ATOM 35 C CYS A 3 23.195 25.842 25.890 1.00 0.00 C ATOM 36 O CYS A 3 22.243 25.896 26.676 1.00 0.00 O ATOM 37 CB CYS A 3 22.551 26.300 23.475 1.00 0.00 C ATOM 38 SG CYS A 3 20.934 27.015 23.873 1.00 0.00 S ATOM 0 H CYS A 3 21.330 24.233 23.891 1.00 0.00 H new ATOM 0 HA CYS A 3 24.066 24.939 24.195 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.282 27.106 23.414 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.496 25.843 22.487 1.00 0.00 H new ATOM 43 N ASN A 4 24.391 26.347 26.190 1.00 0.00 N ATOM 44 CA ASN A 4 24.812 27.005 27.423 1.00 0.00 C ATOM 45 C ASN A 4 24.336 28.468 27.476 1.00 0.00 C ATOM 46 O ASN A 4 25.127 29.382 27.707 1.00 0.00 O ATOM 47 CB ASN A 4 26.344 26.862 27.526 1.00 0.00 C ATOM 48 CG ASN A 4 26.773 25.426 27.734 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.176 24.717 26.822 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.674 24.947 28.947 1.00 0.00 N ATOM 0 H ASN A 4 25.156 26.301 25.516 1.00 0.00 H new ATOM 0 HA ASN A 4 24.351 26.531 28.289 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.805 27.249 26.617 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.709 27.471 28.353 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.933 23.979 29.136 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.338 25.542 29.704 1.00 0.00 H new ATOM 57 N LEU A 5 23.046 28.708 27.216 1.00 0.00 N ATOM 58 CA LEU A 5 22.455 30.049 27.030 1.00 0.00 C ATOM 59 C LEU A 5 22.873 31.063 28.122 1.00 0.00 C ATOM 60 O LEU A 5 23.194 32.205 27.796 1.00 0.00 O ATOM 61 CB LEU A 5 20.922 29.916 26.898 1.00 0.00 C ATOM 62 CG LEU A 5 20.230 30.983 26.015 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.761 30.596 25.819 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.246 32.401 26.585 1.00 0.00 C ATOM 0 H LEU A 5 22.361 27.958 27.126 1.00 0.00 H new ATOM 0 HA LEU A 5 22.854 30.468 26.106 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.695 28.931 26.491 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.485 29.957 27.896 1.00 0.00 H new ATOM 0 HG LEU A 5 20.801 30.999 25.087 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.268 31.344 25.198 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.703 29.623 25.331 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.266 30.546 26.789 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.738 33.076 25.896 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.734 32.412 27.547 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.277 32.728 26.719 1.00 0.00 H new ATOM 76 N ARG A 6 22.995 30.643 29.390 1.00 0.00 N ATOM 77 CA ARG A 6 23.495 31.482 30.497 1.00 0.00 C ATOM 78 C ARG A 6 24.901 32.049 30.253 1.00 0.00 C ATOM 79 O ARG A 6 25.131 33.242 30.462 1.00 0.00 O ATOM 80 CB ARG A 6 23.456 30.635 31.778 1.00 0.00 C ATOM 81 CG ARG A 6 23.843 31.434 33.024 1.00 0.00 C ATOM 82 CD ARG A 6 23.568 30.642 34.303 1.00 0.00 C ATOM 83 NE ARG A 6 24.487 29.504 34.467 1.00 0.00 N ATOM 84 CZ ARG A 6 24.453 28.631 35.454 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.431 28.560 36.262 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.457 27.829 35.662 1.00 0.00 N ATOM 0 H ARG A 6 22.746 29.698 29.683 1.00 0.00 H new ATOM 0 HA ARG A 6 22.852 32.357 30.584 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.454 30.227 31.909 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.133 29.788 31.670 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.900 31.695 32.976 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.284 32.369 33.046 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.658 31.305 35.164 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.541 30.277 34.287 1.00 0.00 H new ATOM 0 HE ARG A 6 25.210 29.381 33.758 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.637 29.188 36.136 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.426 27.877 37.019 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.278 27.873 35.059 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.422 27.156 36.428 1.00 0.00 H new ATOM 100 N ARG A 7 25.828 31.216 29.774 1.00 0.00 N ATOM 101 CA ARG A 7 27.186 31.580 29.356 1.00 0.00 C ATOM 102 C ARG A 7 27.163 32.337 28.031 1.00 0.00 C ATOM 103 O ARG A 7 27.904 33.304 27.891 1.00 0.00 O ATOM 104 CB ARG A 7 27.970 30.264 29.277 1.00 0.00 C ATOM 105 CG ARG A 7 29.389 30.312 28.718 1.00 0.00 C ATOM 106 CD ARG A 7 30.365 31.239 29.454 1.00 0.00 C ATOM 107 NE ARG A 7 30.606 32.486 28.709 1.00 0.00 N ATOM 108 CZ ARG A 7 31.599 33.338 28.872 1.00 0.00 C ATOM 109 NH1 ARG A 7 32.501 33.238 29.804 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.703 34.346 28.070 1.00 0.00 N ATOM 0 H ARG A 7 25.644 30.219 29.661 1.00 0.00 H new ATOM 0 HA ARG A 7 27.664 32.259 30.062 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.020 29.844 30.281 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.394 29.567 28.668 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.798 29.302 28.729 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.338 30.624 27.675 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.966 31.477 30.440 1.00 0.00 H new ATOM 0 HD3 ARG A 7 31.311 30.720 29.609 1.00 0.00 H new ATOM 0 HE ARG A 7 29.927 32.717 27.984 1.00 0.00 H new ATOM 0 HH11 ARG A 7 32.466 32.463 30.466 1.00 0.00 H new ATOM 0 HH12 ARG A 7 33.243 33.934 29.872 1.00 0.00 H new ATOM 0 HH21 ARG A 7 31.022 34.475 27.322 1.00 0.00 H new ATOM 0 HH22 ARG A 7 32.466 35.013 28.185 1.00 0.00 H new ATOM 124 N CYS A 8 26.280 31.968 27.102 1.00 0.00 N ATOM 125 CA CYS A 8 26.093 32.684 25.836 1.00 0.00 C ATOM 126 C CYS A 8 25.656 34.147 26.036 1.00 0.00 C ATOM 127 O CYS A 8 26.209 35.032 25.393 1.00 0.00 O ATOM 128 CB CYS A 8 25.069 31.967 24.951 1.00 0.00 C ATOM 129 SG CYS A 8 25.431 30.242 24.538 1.00 0.00 S ATOM 0 H CYS A 8 25.669 31.158 27.206 1.00 0.00 H new ATOM 0 HA CYS A 8 27.066 32.691 25.346 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.101 32.003 25.451 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.969 32.527 24.021 1.00 0.00 H new ATOM 134 N GLU A 9 24.718 34.437 26.946 1.00 0.00 N ATOM 135 CA GLU A 9 24.348 35.817 27.311 1.00 0.00 C ATOM 136 C GLU A 9 25.574 36.606 27.785 1.00 0.00 C ATOM 137 O GLU A 9 25.833 37.690 27.271 1.00 0.00 O ATOM 138 CB GLU A 9 23.237 35.820 28.380 1.00 0.00 C ATOM 139 CG GLU A 9 21.820 35.591 27.813 1.00 0.00 C ATOM 140 CD GLU A 9 20.997 36.883 27.645 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.764 36.860 27.892 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.564 37.936 27.259 1.00 0.00 O1- ATOM 0 H GLU A 9 24.192 33.724 27.452 1.00 0.00 H new ATOM 0 HA GLU A 9 23.959 36.311 26.421 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.453 35.045 29.116 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.257 36.774 28.907 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.902 35.096 26.845 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.281 34.912 28.473 1.00 0.00 H new ATOM 149 N LEU A 10 26.395 36.037 28.672 1.00 0.00 N ATOM 150 CA LEU A 10 27.619 36.627 29.192 1.00 0.00 C ATOM 151 C LEU A 10 28.665 36.850 28.068 1.00 0.00 C ATOM 152 O LEU A 10 29.278 37.921 28.010 1.00 0.00 O ATOM 153 CB LEU A 10 28.031 35.695 30.357 1.00 0.00 C ATOM 154 CG LEU A 10 29.504 35.706 30.748 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.942 37.032 31.362 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.805 34.594 31.753 1.00 0.00 C ATOM 0 H LEU A 10 26.211 35.112 29.061 1.00 0.00 H new ATOM 0 HA LEU A 10 27.503 37.640 29.578 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.443 35.965 31.234 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.756 34.674 30.091 1.00 0.00 H new ATOM 0 HG LEU A 10 30.060 35.551 29.823 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.000 36.981 31.621 1.00 0.00 H new ATOM 0 HD12 LEU A 10 29.782 37.836 30.644 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.357 37.227 32.261 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.862 34.620 32.019 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.202 34.740 32.649 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.566 33.628 31.309 1.00 0.00 H new ATOM 168 N SER A 11 28.792 35.910 27.120 1.00 0.00 N ATOM 169 CA SER A 11 29.607 36.032 25.896 1.00 0.00 C ATOM 170 C SER A 11 29.130 37.151 24.962 1.00 0.00 C ATOM 171 O SER A 11 29.955 37.851 24.372 1.00 0.00 O ATOM 172 CB SER A 11 29.588 34.714 25.102 1.00 0.00 C ATOM 173 OG SER A 11 30.056 33.632 25.883 1.00 0.00 O ATOM 0 H SER A 11 28.314 35.011 27.184 1.00 0.00 H new ATOM 0 HA SER A 11 30.614 36.273 26.236 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.573 34.507 24.763 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.208 34.816 24.211 1.00 0.00 H new ATOM 0 HG SER A 11 30.030 32.809 25.351 1.00 0.00 H new ATOM 179 N CYS A 12 27.817 37.357 24.833 1.00 0.00 N ATOM 180 CA CYS A 12 27.250 38.427 24.008 1.00 0.00 C ATOM 181 C CYS A 12 27.327 39.796 24.710 1.00 0.00 C ATOM 182 O CYS A 12 27.622 40.802 24.064 1.00 0.00 O ATOM 183 CB CYS A 12 25.815 38.066 23.604 1.00 0.00 C ATOM 184 SG CYS A 12 25.639 36.500 22.707 1.00 0.00 S ATOM 0 H CYS A 12 27.114 36.784 25.300 1.00 0.00 H new ATOM 0 HA CYS A 12 27.848 38.519 23.102 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.201 38.023 24.504 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.416 38.869 22.984 1.00 0.00 H new ATOM 189 N ARG A 13 27.177 39.853 26.041 1.00 0.00 N ATOM 190 CA ARG A 13 27.307 41.082 26.839 1.00 0.00 C ATOM 191 C ARG A 13 28.715 41.669 26.750 1.00 0.00 C ATOM 192 O ARG A 13 28.869 42.894 26.746 1.00 0.00 O ATOM 193 CB ARG A 13 26.915 40.774 28.294 1.00 0.00 C ATOM 194 CG ARG A 13 25.440 40.440 28.596 1.00 0.00 C ATOM 195 CD ARG A 13 24.444 40.572 27.429 1.00 0.00 C ATOM 196 NE ARG A 13 23.074 40.218 27.823 1.00 0.00 N ATOM 197 CZ ARG A 13 22.122 41.020 28.250 1.00 0.00 C ATOM 198 NH1 ARG A 13 22.326 42.284 28.498 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 20.934 40.522 28.403 1.00 0.00 N ATOM 0 H ARG A 13 26.958 39.031 26.604 1.00 0.00 H new ATOM 0 HA ARG A 13 26.634 41.840 26.437 1.00 0.00 H new ATOM 0 HB2 ARG A 13 27.522 39.934 28.632 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.193 41.634 28.903 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.393 39.417 28.968 1.00 0.00 H new ATOM 0 HG3 ARG A 13 25.104 41.089 29.404 1.00 0.00 H new ATOM 0 HD2 ARG A 13 24.459 41.596 27.055 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.762 39.928 26.609 1.00 0.00 H new ATOM 0 HE ARG A 13 22.831 39.230 27.758 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.253 42.687 28.362 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.559 42.869 28.828 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.763 39.538 28.194 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.171 41.114 28.732 1.00 0.00 H new ATOM 213 N SER A 14 29.725 40.813 26.571 1.00 0.00 N ATOM 214 CA SER A 14 31.103 41.211 26.231 1.00 0.00 C ATOM 215 C SER A 14 31.172 41.910 24.855 1.00 0.00 C ATOM 216 O SER A 14 31.778 42.979 24.735 1.00 0.00 O ATOM 217 CB SER A 14 32.027 39.985 26.292 1.00 0.00 C ATOM 218 OG SER A 14 33.323 40.256 25.789 1.00 0.00 O ATOM 0 H SER A 14 29.610 39.803 26.659 1.00 0.00 H new ATOM 0 HA SER A 14 31.445 41.940 26.966 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.106 39.645 27.324 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.582 39.170 25.721 1.00 0.00 H new ATOM 0 HG SER A 14 33.873 39.447 25.850 1.00 0.00 H new ATOM 224 N LEU A 15 30.444 41.405 23.852 1.00 0.00 N ATOM 225 CA LEU A 15 30.331 41.993 22.507 1.00 0.00 C ATOM 226 C LEU A 15 29.370 43.201 22.437 1.00 0.00 C ATOM 227 O LEU A 15 29.299 43.875 21.402 1.00 0.00 O ATOM 228 CB LEU A 15 29.926 40.890 21.509 1.00 0.00 C ATOM 229 CG LEU A 15 30.924 39.725 21.361 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.303 38.635 20.484 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.227 40.177 20.703 1.00 0.00 C ATOM 0 H LEU A 15 29.899 40.549 23.955 1.00 0.00 H new ATOM 0 HA LEU A 15 31.308 42.396 22.240 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.963 40.483 21.817 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.781 41.347 20.530 1.00 0.00 H new ATOM 0 HG LEU A 15 31.145 39.351 22.361 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.006 37.809 20.377 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.386 38.273 20.949 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.074 39.046 19.501 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.905 39.328 20.616 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.015 40.575 19.711 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.693 40.952 21.312 1.00 0.00 H new ATOM 243 N GLY A 16 28.657 43.500 23.532 1.00 0.00 N ATOM 244 CA GLY A 16 27.788 44.667 23.701 1.00 0.00 C ATOM 245 C GLY A 16 26.302 44.451 23.359 1.00 0.00 C ATOM 246 O GLY A 16 25.577 45.443 23.235 1.00 0.00 O ATOM 0 H GLY A 16 28.673 42.906 24.361 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.858 45.002 24.736 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.171 45.475 23.078 1.00 0.00 H new ATOM 250 N LEU A 17 25.850 43.201 23.199 1.00 0.00 N ATOM 251 CA LEU A 17 24.479 42.853 22.775 1.00 0.00 C ATOM 252 C LEU A 17 23.909 41.614 23.499 1.00 0.00 C ATOM 253 O LEU A 17 24.614 40.955 24.263 1.00 0.00 O ATOM 254 CB LEU A 17 24.425 42.776 21.233 1.00 0.00 C ATOM 255 CG LEU A 17 25.030 41.544 20.546 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.772 41.605 19.038 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.536 41.407 20.725 1.00 0.00 C ATOM 0 H LEU A 17 26.436 42.383 23.363 1.00 0.00 H new ATOM 0 HA LEU A 17 23.802 43.649 23.087 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.379 42.845 20.933 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.929 43.658 20.838 1.00 0.00 H new ATOM 0 HG LEU A 17 24.547 40.691 21.022 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.205 40.727 18.559 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.698 41.627 18.853 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.229 42.505 18.627 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.884 40.512 20.210 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.033 42.282 20.307 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.771 41.329 21.787 1.00 0.00 H new ATOM 269 N LEU A 18 22.619 41.315 23.310 1.00 0.00 N ATOM 270 CA LEU A 18 21.882 40.256 24.022 1.00 0.00 C ATOM 271 C LEU A 18 22.247 38.845 23.513 1.00 0.00 C ATOM 272 O LEU A 18 22.574 38.677 22.337 1.00 0.00 O ATOM 273 CB LEU A 18 20.360 40.498 23.894 1.00 0.00 C ATOM 274 CG LEU A 18 19.858 41.930 24.167 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.337 41.969 24.023 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.207 42.424 25.570 1.00 0.00 C ATOM 0 H LEU A 18 22.038 41.816 22.638 1.00 0.00 H new ATOM 0 HA LEU A 18 22.172 40.302 25.072 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.055 40.218 22.886 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.850 39.823 24.581 1.00 0.00 H new ATOM 0 HG LEU A 18 20.352 42.579 23.443 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.979 42.980 24.216 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.060 41.672 23.012 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.886 41.282 24.739 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.828 43.437 25.704 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.753 41.766 26.311 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.289 42.422 25.698 1.00 0.00 H new ATOM 288 N GLY A 19 22.158 37.816 24.367 1.00 0.00 N ATOM 289 CA GLY A 19 22.349 36.416 23.959 1.00 0.00 C ATOM 290 C GLY A 19 21.031 35.670 23.763 1.00 0.00 C ATOM 291 O GLY A 19 20.124 35.792 24.586 1.00 0.00 O ATOM 0 H GLY A 19 21.952 37.930 25.359 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.918 36.388 23.030 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.944 35.901 24.713 1.00 0.00 H new ATOM 295 N LYS A 20 20.935 34.880 22.687 1.00 0.00 N ATOM 296 CA LYS A 20 19.783 34.030 22.341 1.00 0.00 C ATOM 297 C LYS A 20 20.247 32.712 21.706 1.00 0.00 C ATOM 298 O LYS A 20 21.425 32.562 21.374 1.00 0.00 O ATOM 299 CB LYS A 20 18.806 34.818 21.440 1.00 0.00 C ATOM 300 CG LYS A 20 18.103 35.927 22.239 1.00 0.00 C ATOM 301 CD LYS A 20 16.813 36.435 21.591 1.00 0.00 C ATOM 302 CE LYS A 20 16.273 37.559 22.480 1.00 0.00 C ATOM 303 NZ LYS A 20 15.011 38.124 21.962 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.688 34.811 22.003 1.00 0.00 H new ATOM 0 HA LYS A 20 19.244 33.758 23.249 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.349 35.255 20.602 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.064 34.140 21.020 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.874 35.553 23.237 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.790 36.764 22.362 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.007 36.801 20.583 1.00 0.00 H new ATOM 0 HD3 LYS A 20 16.084 35.630 21.503 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.111 37.176 23.488 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.019 38.350 22.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.684 38.881 22.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.170 38.513 21.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.290 37.376 21.914 1.00 0.00 H new ATOM 317 N CYS A 21 19.354 31.732 21.582 1.00 0.00 N ATOM 318 CA CYS A 21 19.693 30.379 21.129 1.00 0.00 C ATOM 319 C CYS A 21 18.550 29.669 20.387 1.00 0.00 C ATOM 320 O CYS A 21 17.370 29.913 20.647 1.00 0.00 O ATOM 321 CB CYS A 21 20.138 29.561 22.357 1.00 0.00 C ATOM 322 SG CYS A 21 20.324 27.775 22.096 1.00 0.00 S ATOM 0 H CYS A 21 18.364 31.853 21.795 1.00 0.00 H new ATOM 0 HA CYS A 21 20.498 30.461 20.399 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.090 29.958 22.708 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.413 29.718 23.156 1.00 0.00 H new ATOM 327 N ILE A 22 18.915 28.735 19.505 1.00 0.00 N ATOM 328 CA ILE A 22 18.034 27.749 18.867 1.00 0.00 C ATOM 329 C ILE A 22 18.680 26.366 19.047 1.00 0.00 C ATOM 330 O ILE A 22 19.654 26.017 18.374 1.00 0.00 O ATOM 331 CB ILE A 22 17.786 28.082 17.380 1.00 0.00 C ATOM 332 CG1 ILE A 22 17.159 29.478 17.146 1.00 0.00 C ATOM 333 CG2 ILE A 22 16.925 26.997 16.705 1.00 0.00 C ATOM 334 CD1 ILE A 22 15.719 29.663 17.651 1.00 0.00 C ATOM 0 H ILE A 22 19.884 28.640 19.200 1.00 0.00 H new ATOM 0 HA ILE A 22 17.051 27.763 19.338 1.00 0.00 H new ATOM 0 HB ILE A 22 18.774 28.104 16.920 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.791 30.224 17.629 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.178 29.688 16.077 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.766 27.257 15.659 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.436 26.036 16.766 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.962 26.929 17.212 1.00 0.00 H new ATOM 0 HD11 ILE A 22 15.385 30.677 17.433 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.064 28.950 17.151 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.686 29.493 18.727 1.00 0.00 H new ATOM 346 N GLY A 23 18.140 25.598 19.987 1.00 0.00 N ATOM 347 CA GLY A 23 18.508 24.217 20.321 1.00 0.00 C ATOM 348 C GLY A 23 19.965 24.036 20.767 1.00 0.00 C ATOM 349 O GLY A 23 20.313 24.321 21.913 1.00 0.00 O ATOM 0 H GLY A 23 17.383 25.942 20.578 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.852 23.862 21.115 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.327 23.586 19.451 1.00 0.00 H new ATOM 353 N GLU A 24 20.796 23.531 19.850 1.00 0.00 N ATOM 354 CA GLU A 24 22.236 23.266 20.014 1.00 0.00 C ATOM 355 C GLU A 24 23.127 24.459 19.575 1.00 0.00 C ATOM 356 O GLU A 24 24.350 24.316 19.463 1.00 0.00 O ATOM 357 CB GLU A 24 22.542 21.943 19.270 1.00 0.00 C ATOM 358 CG GLU A 24 23.946 21.334 19.450 1.00 0.00 C ATOM 359 CD GLU A 24 23.992 19.841 19.071 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.491 19.440 17.993 1.00 0.00 O ATOM 361 OE2 GLU A 24 24.558 19.015 19.829 1.00 0.00 O1- ATOM 0 H GLU A 24 20.466 23.280 18.918 1.00 0.00 H new ATOM 0 HA GLU A 24 22.484 23.153 21.069 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.810 21.201 19.589 1.00 0.00 H new ATOM 0 HB3 GLU A 24 22.382 22.111 18.205 1.00 0.00 H new ATOM 0 HG2 GLU A 24 24.659 21.884 18.836 1.00 0.00 H new ATOM 0 HG3 GLU A 24 24.260 21.453 20.487 1.00 0.00 H new ATOM 368 N GLU A 25 22.560 25.646 19.308 1.00 0.00 N ATOM 369 CA GLU A 25 23.301 26.799 18.746 1.00 0.00 C ATOM 370 C GLU A 25 22.848 28.158 19.308 1.00 0.00 C ATOM 371 O GLU A 25 21.739 28.627 19.052 1.00 0.00 O ATOM 372 CB GLU A 25 23.182 26.748 17.212 1.00 0.00 C ATOM 373 CG GLU A 25 23.711 27.949 16.408 1.00 0.00 C ATOM 374 CD GLU A 25 25.237 28.024 16.285 1.00 0.00 C ATOM 375 OE1 GLU A 25 25.977 27.764 17.265 1.00 0.00 O ATOM 376 OE2 GLU A 25 25.730 28.429 15.204 1.00 0.00 O1- ATOM 0 H GLU A 25 21.572 25.839 19.474 1.00 0.00 H new ATOM 0 HA GLU A 25 24.345 26.713 19.048 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.706 25.857 16.865 1.00 0.00 H new ATOM 0 HB3 GLU A 25 22.129 26.616 16.963 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.282 27.914 15.407 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.354 28.866 16.876 1.00 0.00 H new ATOM 383 N CYS A 26 23.754 28.834 20.017 1.00 0.00 N ATOM 384 CA CYS A 26 23.625 30.223 20.465 1.00 0.00 C ATOM 385 C CYS A 26 24.061 31.227 19.386 1.00 0.00 C ATOM 386 O CYS A 26 25.126 31.066 18.780 1.00 0.00 O ATOM 387 CB CYS A 26 24.499 30.452 21.707 1.00 0.00 C ATOM 388 SG CYS A 26 23.920 29.747 23.266 1.00 0.00 S ATOM 0 H CYS A 26 24.635 28.411 20.307 1.00 0.00 H new ATOM 0 HA CYS A 26 22.571 30.386 20.688 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.490 30.048 21.501 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.615 31.527 21.845 1.00 0.00 H new ATOM 393 N LYS A 27 23.321 32.329 19.227 1.00 0.00 N ATOM 394 CA LYS A 27 23.699 33.504 18.410 1.00 0.00 C ATOM 395 C LYS A 27 23.207 34.796 19.069 1.00 0.00 C ATOM 396 O LYS A 27 22.065 34.850 19.530 1.00 0.00 O ATOM 397 CB LYS A 27 23.141 33.401 16.976 1.00 0.00 C ATOM 398 CG LYS A 27 23.653 32.187 16.194 1.00 0.00 C ATOM 399 CD LYS A 27 23.075 32.216 14.777 1.00 0.00 C ATOM 400 CE LYS A 27 23.383 30.937 13.997 1.00 0.00 C ATOM 401 NZ LYS A 27 24.837 30.722 13.794 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.411 32.439 19.675 1.00 0.00 H new ATOM 0 HA LYS A 27 24.787 33.524 18.349 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.053 33.358 17.023 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.401 34.308 16.430 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.742 32.198 16.155 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.362 31.266 16.699 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.995 32.355 14.830 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.480 33.073 14.239 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.965 30.083 14.530 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.888 30.981 13.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.035 30.624 12.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.364 31.534 14.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.132 29.856 14.289 1.00 0.00 H new ATOM 415 N CYS A 28 24.050 35.828 19.112 1.00 0.00 N ATOM 416 CA CYS A 28 23.722 37.107 19.757 1.00 0.00 C ATOM 417 C CYS A 28 22.811 37.994 18.884 1.00 0.00 C ATOM 418 O CYS A 28 22.875 37.928 17.654 1.00 0.00 O ATOM 419 CB CYS A 28 25.009 37.865 20.112 1.00 0.00 C ATOM 420 SG CYS A 28 26.360 36.917 20.861 1.00 0.00 S ATOM 0 H CYS A 28 24.983 35.804 18.700 1.00 0.00 H new ATOM 0 HA CYS A 28 23.168 36.874 20.667 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.388 38.329 19.201 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.746 38.673 20.795 1.00 0.00 H new ATOM 425 N VAL A 29 22.017 38.879 19.506 1.00 0.00 N ATOM 426 CA VAL A 29 21.148 39.860 18.823 1.00 0.00 C ATOM 427 C VAL A 29 21.117 41.212 19.555 1.00 0.00 C ATOM 428 O VAL A 29 21.233 41.239 20.784 1.00 0.00 O ATOM 429 CB VAL A 29 19.700 39.352 18.629 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.637 38.107 17.738 1.00 0.00 C ATOM 431 CG2 VAL A 29 18.971 39.052 19.945 1.00 0.00 C ATOM 0 H VAL A 29 21.957 38.937 20.523 1.00 0.00 H new ATOM 0 HA VAL A 29 21.594 39.997 17.838 1.00 0.00 H new ATOM 0 HB VAL A 29 19.188 40.180 18.139 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.600 37.788 17.631 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.047 38.341 16.756 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.219 37.305 18.192 1.00 0.00 H new ATOM 0 HG21 VAL A 29 17.962 38.700 19.730 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.514 38.283 20.494 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.919 39.959 20.547 1.00 0.00 H new ATOM 441 N PRO A 30 20.947 42.347 18.859 1.00 0.00 N ATOM 442 CA PRO A 30 20.708 43.641 19.503 1.00 0.00 C ATOM 443 C PRO A 30 19.342 43.717 20.210 1.00 0.00 C ATOM 444 O PRO A 30 18.418 42.949 19.903 1.00 0.00 O ATOM 445 CB PRO A 30 20.831 44.693 18.397 1.00 0.00 C ATOM 446 CG PRO A 30 21.595 43.982 17.285 1.00 0.00 C ATOM 447 CD PRO A 30 21.117 42.541 17.424 1.00 0.00 C ATOM 0 HA PRO A 30 21.436 43.807 20.297 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.851 45.028 18.056 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.366 45.576 18.746 1.00 0.00 H new ATOM 0 HG2 PRO A 30 21.360 44.394 16.304 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.674 44.066 17.416 1.00 0.00 H new ATOM 0 HD2 PRO A 30 20.181 42.380 16.889 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.844 41.841 17.013 1.00 0.00 H new ATOM 455 N ALA A 31 19.193 44.681 21.119 1.00 0.00 N ATOM 456 CA ALA A 31 17.937 44.993 21.808 1.00 0.00 C ATOM 457 C ALA A 31 16.855 45.538 20.857 1.00 0.00 C ATOM 458 O ALA A 31 17.118 46.511 20.104 1.00 0.00 O ATOM 459 CB ALA A 31 18.253 45.954 22.963 1.00 0.00 C ATOM 460 OXT ALA A 31 15.725 45.002 20.860 1.00 0.00 O1- ATOM 0 H ALA A 31 19.964 45.284 21.406 1.00 0.00 H new ATOM 0 HA ALA A 31 17.506 44.075 22.209 1.00 0.00 H new ATOM 0 HB1 ALA A 31 17.333 46.202 23.492 1.00 0.00 H new ATOM 0 HB2 ALA A 31 18.951 45.478 23.652 1.00 0.00 H new ATOM 0 HB3 ALA A 31 18.700 46.865 22.566 1.00 0.00 H new TER 466 ALA A 31