USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 6 LYS NZ :NH3+ -164:sc= 1.13 (180deg=1.05) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.19 K(o=-2.2,f=-3.9!) USER MOD Single : A 20 ASN : amide:sc= -2.04 K(o=-2,f=-0.54) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -30:sc= 0.842 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0208 USER MOD Single : A 32 ASN : amide:sc= 0.725 K(o=0.73,f=0) USER MOD Single : A 39 SER OG : rot 180:sc= -2.08! USER MOD Single : A 40 THR OG1 : rot 160:sc= -2.28! USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 10.056 -4.653 8.670 1.00 0.00 N ATOM 37 CA PHE A 4 9.823 -3.785 7.480 1.00 0.00 C ATOM 38 C PHE A 4 8.454 -4.131 6.865 1.00 0.00 C ATOM 39 O PHE A 4 7.572 -4.641 7.534 1.00 0.00 O ATOM 40 CB PHE A 4 10.982 -4.107 6.513 1.00 0.00 C ATOM 41 CG PHE A 4 10.924 -5.556 6.066 1.00 0.00 C ATOM 42 CD1 PHE A 4 11.431 -6.566 6.895 1.00 0.00 C ATOM 43 CD2 PHE A 4 10.365 -5.883 4.826 1.00 0.00 C ATOM 44 CE1 PHE A 4 11.374 -7.904 6.484 1.00 0.00 C ATOM 45 CE2 PHE A 4 10.306 -7.219 4.414 1.00 0.00 C ATOM 46 CZ PHE A 4 10.811 -8.230 5.241 1.00 0.00 C ATOM 0 HA PHE A 4 9.804 -2.722 7.719 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.929 -3.451 5.644 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.936 -3.911 7.003 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.866 -6.313 7.851 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.979 -5.104 4.186 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.763 -8.683 7.123 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.871 -7.470 3.458 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.767 -9.261 4.922 1.00 0.00 H new ATOM 56 N CYS A 5 8.273 -3.862 5.606 1.00 0.00 N ATOM 57 CA CYS A 5 6.969 -4.176 4.944 1.00 0.00 C ATOM 58 C CYS A 5 7.158 -4.275 3.425 1.00 0.00 C ATOM 59 O CYS A 5 8.240 -4.068 2.910 1.00 0.00 O ATOM 60 CB CYS A 5 6.032 -3.015 5.302 1.00 0.00 C ATOM 61 SG CYS A 5 6.816 -1.422 4.923 1.00 0.00 S ATOM 0 H CYS A 5 8.973 -3.436 4.999 1.00 0.00 H new ATOM 0 HA CYS A 5 6.562 -5.131 5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.099 -3.109 4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.778 -3.059 6.361 1.00 0.00 H new ATOM 66 N LYS A 6 6.111 -4.586 2.707 1.00 0.00 N ATOM 67 CA LYS A 6 6.222 -4.695 1.219 1.00 0.00 C ATOM 68 C LYS A 6 6.085 -3.304 0.587 1.00 0.00 C ATOM 69 O LYS A 6 5.104 -2.612 0.796 1.00 0.00 O ATOM 70 CB LYS A 6 5.072 -5.615 0.784 1.00 0.00 C ATOM 71 CG LYS A 6 5.610 -7.027 0.506 1.00 0.00 C ATOM 72 CD LYS A 6 5.945 -7.737 1.824 1.00 0.00 C ATOM 73 CE LYS A 6 5.512 -9.209 1.755 1.00 0.00 C ATOM 74 NZ LYS A 6 4.846 -9.475 3.060 1.00 0.00 N ATOM 0 H LYS A 6 5.182 -4.770 3.086 1.00 0.00 H new ATOM 0 HA LYS A 6 7.185 -5.097 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.310 -5.653 1.563 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.594 -5.216 -0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.869 -7.604 -0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.500 -6.968 -0.120 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.016 -7.673 2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.440 -7.240 2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.831 -9.382 0.922 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.369 -9.866 1.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.766 -10.502 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.410 -9.059 3.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.897 -9.050 3.058 1.00 0.00 H new ATOM 88 N ALA A 7 7.067 -2.890 -0.168 1.00 0.00 N ATOM 89 CA ALA A 7 7.026 -1.544 -0.813 1.00 0.00 C ATOM 90 C ALA A 7 5.923 -1.464 -1.870 1.00 0.00 C ATOM 91 O ALA A 7 5.120 -2.365 -2.018 1.00 0.00 O ATOM 92 CB ALA A 7 8.402 -1.372 -1.461 1.00 0.00 C ATOM 0 H ALA A 7 7.907 -3.434 -0.368 1.00 0.00 H new ATOM 0 HA ALA A 7 6.808 -0.760 -0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.452 -0.403 -1.958 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.175 -1.427 -0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.561 -2.164 -2.193 1.00 0.00 H new ATOM 98 N ASP A 8 5.884 -0.382 -2.598 1.00 0.00 N ATOM 99 CA ASP A 8 4.833 -0.206 -3.649 1.00 0.00 C ATOM 100 C ASP A 8 5.017 -1.204 -4.784 1.00 0.00 C ATOM 101 O ASP A 8 6.072 -1.793 -4.946 1.00 0.00 O ATOM 102 CB ASP A 8 4.988 1.232 -4.171 1.00 0.00 C ATOM 103 CG ASP A 8 6.447 1.512 -4.556 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.862 1.081 -5.613 1.00 0.00 O ATOM 105 OD2 ASP A 8 7.124 2.157 -3.777 1.00 0.00 O ATOM 0 H ASP A 8 6.539 0.395 -2.512 1.00 0.00 H new ATOM 0 HA ASP A 8 3.839 -0.380 -3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.343 1.382 -5.036 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.666 1.939 -3.407 1.00 0.00 H new ATOM 110 N GLU A 9 3.972 -1.425 -5.547 1.00 0.00 N ATOM 111 CA GLU A 9 4.005 -2.401 -6.684 1.00 0.00 C ATOM 112 C GLU A 9 4.053 -3.844 -6.162 1.00 0.00 C ATOM 113 O GLU A 9 3.425 -4.723 -6.703 1.00 0.00 O ATOM 114 CB GLU A 9 5.268 -2.068 -7.498 1.00 0.00 C ATOM 115 CG GLU A 9 4.948 -2.144 -8.992 1.00 0.00 C ATOM 116 CD GLU A 9 5.980 -1.338 -9.773 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.060 -1.857 -9.999 1.00 0.00 O ATOM 118 OE2 GLU A 9 5.686 -0.206 -10.111 1.00 0.00 O ATOM 0 H GLU A 9 3.074 -0.957 -5.425 1.00 0.00 H new ATOM 0 HA GLU A 9 3.109 -2.323 -7.299 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.626 -1.071 -7.242 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.067 -2.766 -7.251 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.954 -3.182 -9.324 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.948 -1.755 -9.181 1.00 0.00 H new ATOM 125 N LYS A 10 4.780 -4.087 -5.105 1.00 0.00 N ATOM 126 CA LYS A 10 4.891 -5.460 -4.532 1.00 0.00 C ATOM 127 C LYS A 10 3.507 -6.062 -4.276 1.00 0.00 C ATOM 128 O LYS A 10 2.812 -5.650 -3.368 1.00 0.00 O ATOM 129 CB LYS A 10 5.655 -5.274 -3.217 1.00 0.00 C ATOM 130 CG LYS A 10 7.052 -4.687 -3.491 1.00 0.00 C ATOM 131 CD LYS A 10 7.903 -5.691 -4.279 1.00 0.00 C ATOM 132 CE LYS A 10 8.982 -4.943 -5.076 1.00 0.00 C ATOM 133 NZ LYS A 10 8.625 -5.135 -6.512 1.00 0.00 N ATOM 0 H LYS A 10 5.313 -3.376 -4.604 1.00 0.00 H new ATOM 0 HA LYS A 10 5.399 -6.146 -5.210 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.098 -4.611 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.749 -6.231 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.960 -3.757 -4.053 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.543 -4.443 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.369 -6.402 -3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.271 -6.266 -4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.000 -3.885 -4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.974 -5.341 -4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.322 -4.649 -7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.624 -6.150 -6.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.680 -4.740 -6.691 1.00 0.00 H new ATOM 162 N CYS A 12 0.848 -8.550 -2.918 1.00 0.00 N ATOM 163 CA CYS A 12 0.807 -9.404 -1.696 1.00 0.00 C ATOM 164 C CYS A 12 -0.645 -9.792 -1.371 1.00 0.00 C ATOM 165 O CYS A 12 -1.510 -9.716 -2.226 1.00 0.00 O ATOM 166 CB CYS A 12 1.440 -8.523 -0.608 1.00 0.00 C ATOM 167 SG CYS A 12 0.171 -7.546 0.227 1.00 0.00 S ATOM 0 HA CYS A 12 1.341 -10.349 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.963 -9.148 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.183 -7.861 -1.053 1.00 0.00 H new ATOM 172 N GLU A 13 -0.923 -10.218 -0.161 1.00 0.00 N ATOM 173 CA GLU A 13 -2.321 -10.618 0.190 1.00 0.00 C ATOM 174 C GLU A 13 -3.073 -9.472 0.886 1.00 0.00 C ATOM 175 O GLU A 13 -4.179 -9.135 0.508 1.00 0.00 O ATOM 176 CB GLU A 13 -2.161 -11.807 1.143 1.00 0.00 C ATOM 177 CG GLU A 13 -1.756 -13.056 0.355 1.00 0.00 C ATOM 178 CD GLU A 13 -3.006 -13.687 -0.257 1.00 0.00 C ATOM 179 OE1 GLU A 13 -3.814 -14.198 0.494 1.00 0.00 O ATOM 180 OE2 GLU A 13 -3.140 -13.635 -1.466 1.00 0.00 O ATOM 0 H GLU A 13 -0.244 -10.305 0.595 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.902 -10.868 -0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.406 -11.581 1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.096 -11.988 1.673 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.045 -12.793 -0.428 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.257 -13.769 1.011 1.00 0.00 H new ATOM 187 N TYR A 14 -2.501 -8.885 1.914 1.00 0.00 N ATOM 188 CA TYR A 14 -3.210 -7.782 2.641 1.00 0.00 C ATOM 189 C TYR A 14 -2.372 -6.500 2.667 1.00 0.00 C ATOM 190 O TYR A 14 -1.266 -6.449 2.176 1.00 0.00 O ATOM 191 CB TYR A 14 -3.411 -8.305 4.068 1.00 0.00 C ATOM 192 CG TYR A 14 -4.385 -9.451 4.050 1.00 0.00 C ATOM 193 CD1 TYR A 14 -3.965 -10.713 3.626 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.707 -9.250 4.448 1.00 0.00 C ATOM 195 CE1 TYR A 14 -4.865 -11.778 3.601 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.614 -10.315 4.424 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.195 -11.583 4.000 1.00 0.00 C ATOM 198 OH TYR A 14 -7.094 -12.631 3.982 1.00 0.00 O ATOM 0 H TYR A 14 -1.578 -9.121 2.279 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.150 -7.528 2.151 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.458 -8.630 4.485 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.784 -7.507 4.710 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.941 -10.865 3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.030 -8.273 4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.537 -12.754 3.274 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.637 -10.160 4.732 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.969 -12.317 4.291 1.00 0.00 H new ATOM 208 N HIS A 15 -2.885 -5.467 3.268 1.00 0.00 N ATOM 209 CA HIS A 15 -2.106 -4.190 3.356 1.00 0.00 C ATOM 210 C HIS A 15 -1.327 -4.190 4.670 1.00 0.00 C ATOM 211 O HIS A 15 -0.291 -3.574 4.776 1.00 0.00 O ATOM 212 CB HIS A 15 -3.100 -3.006 3.322 1.00 0.00 C ATOM 213 CG HIS A 15 -4.480 -3.449 2.907 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.381 -3.963 3.824 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.113 -3.499 1.685 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.489 -4.301 3.156 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.384 -4.041 1.848 1.00 0.00 N ATOM 0 H HIS A 15 -3.807 -5.445 3.703 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.409 -4.098 2.523 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.148 -2.542 4.307 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.738 -2.246 2.629 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.690 -3.169 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.365 -4.733 3.618 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.085 -4.205 1.125 1.00 0.00 H new ATOM 225 N ALA A 16 -1.827 -4.886 5.670 1.00 0.00 N ATOM 226 CA ALA A 16 -1.120 -4.944 6.995 1.00 0.00 C ATOM 227 C ALA A 16 0.393 -5.175 6.807 1.00 0.00 C ATOM 228 O ALA A 16 1.206 -4.514 7.424 1.00 0.00 O ATOM 229 CB ALA A 16 -1.749 -6.128 7.738 1.00 0.00 C ATOM 0 H ALA A 16 -2.696 -5.417 5.625 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.226 -4.009 7.544 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.282 -6.233 8.717 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.818 -5.953 7.863 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.596 -7.041 7.163 1.00 0.00 H new ATOM 235 N ASP A 17 0.774 -6.105 5.966 1.00 0.00 N ATOM 236 CA ASP A 17 2.236 -6.376 5.748 1.00 0.00 C ATOM 237 C ASP A 17 2.817 -5.437 4.674 1.00 0.00 C ATOM 238 O ASP A 17 4.015 -5.227 4.605 1.00 0.00 O ATOM 239 CB ASP A 17 2.314 -7.838 5.298 1.00 0.00 C ATOM 240 CG ASP A 17 1.821 -7.961 3.858 1.00 0.00 C ATOM 241 OD1 ASP A 17 0.622 -7.951 3.662 1.00 0.00 O ATOM 242 OD2 ASP A 17 2.660 -8.059 2.973 1.00 0.00 O ATOM 0 H ASP A 17 0.140 -6.689 5.420 1.00 0.00 H new ATOM 0 HA ASP A 17 2.818 -6.200 6.652 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.340 -8.197 5.373 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.709 -8.463 5.954 1.00 0.00 H new ATOM 247 N CYS A 18 1.985 -4.874 3.841 1.00 0.00 N ATOM 248 CA CYS A 18 2.490 -3.947 2.787 1.00 0.00 C ATOM 249 C CYS A 18 2.776 -2.575 3.404 1.00 0.00 C ATOM 250 O CYS A 18 2.149 -2.171 4.361 1.00 0.00 O ATOM 251 CB CYS A 18 1.356 -3.860 1.764 1.00 0.00 C ATOM 252 SG CYS A 18 1.840 -2.764 0.401 1.00 0.00 S ATOM 0 H CYS A 18 0.975 -5.016 3.844 1.00 0.00 H new ATOM 0 HA CYS A 18 3.417 -4.291 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.124 -4.853 1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.451 -3.484 2.242 1.00 0.00 H new ATOM 257 N CYS A 19 3.719 -1.852 2.866 1.00 0.00 N ATOM 258 CA CYS A 19 4.044 -0.500 3.427 1.00 0.00 C ATOM 259 C CYS A 19 2.882 0.474 3.188 1.00 0.00 C ATOM 260 O CYS A 19 2.731 1.451 3.896 1.00 0.00 O ATOM 261 CB CYS A 19 5.298 -0.033 2.686 1.00 0.00 C ATOM 262 SG CYS A 19 6.638 -1.236 2.919 1.00 0.00 S ATOM 0 H CYS A 19 4.281 -2.134 2.063 1.00 0.00 H new ATOM 0 HA CYS A 19 4.207 -0.541 4.504 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.082 0.082 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.607 0.945 3.056 1.00 0.00 H new ATOM 267 N ASN A 20 2.059 0.210 2.205 1.00 0.00 N ATOM 268 CA ASN A 20 0.905 1.119 1.930 1.00 0.00 C ATOM 269 C ASN A 20 -0.394 0.304 1.873 1.00 0.00 C ATOM 270 O ASN A 20 -0.831 -0.235 2.868 1.00 0.00 O ATOM 271 CB ASN A 20 1.213 1.786 0.580 1.00 0.00 C ATOM 272 CG ASN A 20 2.623 2.364 0.595 1.00 0.00 C ATOM 273 OD1 ASN A 20 2.804 3.552 0.773 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.636 1.570 0.418 1.00 0.00 N ATOM 0 H ASN A 20 2.136 -0.594 1.582 1.00 0.00 H new ATOM 0 HA ASN A 20 0.771 1.870 2.709 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.118 1.057 -0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.489 2.576 0.382 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.585 1.944 0.428 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.482 0.573 0.269 1.00 0.00 H new ATOM 281 N CYS A 21 -1.012 0.194 0.723 1.00 0.00 N ATOM 282 CA CYS A 21 -2.273 -0.595 0.631 1.00 0.00 C ATOM 283 C CYS A 21 -2.147 -1.664 -0.460 1.00 0.00 C ATOM 284 O CYS A 21 -2.016 -1.361 -1.634 1.00 0.00 O ATOM 285 CB CYS A 21 -3.374 0.422 0.288 1.00 0.00 C ATOM 286 SG CYS A 21 -4.219 0.926 1.812 1.00 0.00 S ATOM 0 H CYS A 21 -0.697 0.615 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.499 -1.120 1.559 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.941 1.292 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.087 -0.018 -0.409 1.00 0.00 H new ATOM 291 N CYS A 22 -2.191 -2.916 -0.086 1.00 0.00 N ATOM 292 CA CYS A 22 -2.091 -4.007 -1.106 1.00 0.00 C ATOM 293 C CYS A 22 -3.454 -4.170 -1.772 1.00 0.00 C ATOM 294 O CYS A 22 -4.458 -4.337 -1.107 1.00 0.00 O ATOM 295 CB CYS A 22 -1.735 -5.275 -0.332 1.00 0.00 C ATOM 296 SG CYS A 22 -0.299 -6.084 -1.088 1.00 0.00 S ATOM 0 H CYS A 22 -2.292 -3.232 0.879 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.348 -3.794 -1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.517 -5.027 0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.585 -5.957 -0.326 1.00 0.00 H new ATOM 301 N LEU A 23 -3.509 -4.106 -3.072 1.00 0.00 N ATOM 302 CA LEU A 23 -4.821 -4.239 -3.767 1.00 0.00 C ATOM 303 C LEU A 23 -4.822 -5.473 -4.676 1.00 0.00 C ATOM 304 O LEU A 23 -3.929 -6.290 -4.590 1.00 0.00 O ATOM 305 CB LEU A 23 -4.954 -2.940 -4.566 1.00 0.00 C ATOM 306 CG LEU A 23 -6.352 -2.352 -4.364 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.367 -1.496 -3.094 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.725 -1.482 -5.570 1.00 0.00 C ATOM 0 H LEU A 23 -2.705 -3.968 -3.684 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.657 -4.379 -3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.198 -2.224 -4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.779 -3.133 -5.624 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.074 -3.163 -4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.363 -1.077 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.106 -2.114 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.643 -0.687 -3.192 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.721 -1.065 -5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.003 -0.671 -5.671 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.716 -2.091 -6.474 1.00 0.00 H new ATOM 320 N SER A 24 -5.828 -5.601 -5.526 1.00 0.00 N ATOM 321 CA SER A 24 -5.963 -6.780 -6.466 1.00 0.00 C ATOM 322 C SER A 24 -4.684 -7.620 -6.548 1.00 0.00 C ATOM 323 O SER A 24 -4.686 -8.792 -6.226 1.00 0.00 O ATOM 324 CB SER A 24 -6.283 -6.166 -7.832 1.00 0.00 C ATOM 325 OG SER A 24 -7.632 -5.722 -7.848 1.00 0.00 O ATOM 0 H SER A 24 -6.582 -4.919 -5.609 1.00 0.00 H new ATOM 0 HA SER A 24 -6.736 -7.463 -6.115 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.612 -5.331 -8.033 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.122 -6.902 -8.620 1.00 0.00 H new ATOM 0 HG SER A 24 -7.836 -5.328 -8.722 1.00 0.00 H new ATOM 331 N GLY A 25 -3.599 -7.033 -6.969 1.00 0.00 N ATOM 332 CA GLY A 25 -2.324 -7.804 -7.066 1.00 0.00 C ATOM 333 C GLY A 25 -1.139 -6.841 -7.125 1.00 0.00 C ATOM 334 O GLY A 25 -0.343 -6.906 -8.037 1.00 0.00 O ATOM 0 H GLY A 25 -3.538 -6.054 -7.250 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.223 -8.467 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.336 -8.434 -7.955 1.00 0.00 H new ATOM 338 N ILE A 26 -1.015 -5.951 -6.160 1.00 0.00 N ATOM 339 CA ILE A 26 0.130 -4.981 -6.159 1.00 0.00 C ATOM 340 C ILE A 26 0.051 -4.054 -4.935 1.00 0.00 C ATOM 341 O ILE A 26 -1.024 -3.698 -4.478 1.00 0.00 O ATOM 342 CB ILE A 26 -0.012 -4.190 -7.483 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.186 -4.491 -8.379 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.062 -2.680 -7.227 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.801 -4.279 -9.841 1.00 0.00 C ATOM 0 H ILE A 26 -1.659 -5.857 -5.374 1.00 0.00 H new ATOM 0 HA ILE A 26 1.097 -5.480 -6.096 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.942 -4.496 -7.962 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.022 -3.843 -8.115 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.518 -5.518 -8.226 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.162 -2.153 -8.176 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.916 -2.447 -6.591 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.856 -2.364 -6.732 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.659 -4.495 -10.478 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.021 -4.946 -10.101 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.490 -3.245 -9.989 1.00 0.00 H new ATOM 357 N CYS A 27 1.187 -3.669 -4.402 1.00 0.00 N ATOM 358 CA CYS A 27 1.197 -2.755 -3.217 1.00 0.00 C ATOM 359 C CYS A 27 1.015 -1.312 -3.692 1.00 0.00 C ATOM 360 O CYS A 27 1.918 -0.713 -4.241 1.00 0.00 O ATOM 361 CB CYS A 27 2.558 -2.943 -2.543 1.00 0.00 C ATOM 362 SG CYS A 27 2.372 -4.018 -1.092 1.00 0.00 S ATOM 0 H CYS A 27 2.108 -3.949 -4.738 1.00 0.00 H new ATOM 0 HA CYS A 27 0.390 -2.976 -2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.266 -3.382 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.964 -1.977 -2.243 1.00 0.00 H new ATOM 367 N ALA A 28 -0.150 -0.751 -3.502 1.00 0.00 N ATOM 368 CA ALA A 28 -0.387 0.652 -3.964 1.00 0.00 C ATOM 369 C ALA A 28 -0.458 1.630 -2.778 1.00 0.00 C ATOM 370 O ALA A 28 -0.806 1.247 -1.675 1.00 0.00 O ATOM 371 CB ALA A 28 -1.730 0.613 -4.697 1.00 0.00 C ATOM 0 H ALA A 28 -0.946 -1.200 -3.049 1.00 0.00 H new ATOM 0 HA ALA A 28 0.426 1.000 -4.602 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.972 1.610 -5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.666 -0.079 -5.537 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.509 0.281 -4.011 1.00 0.00 H new ATOM 392 N SER A 30 -2.566 3.917 -2.416 1.00 0.00 N ATOM 393 CA SER A 30 -3.954 4.458 -2.259 1.00 0.00 C ATOM 394 C SER A 30 -4.446 4.297 -0.816 1.00 0.00 C ATOM 395 O SER A 30 -4.454 3.206 -0.276 1.00 0.00 O ATOM 396 CB SER A 30 -4.828 3.639 -3.216 1.00 0.00 C ATOM 397 OG SER A 30 -4.237 2.353 -3.445 1.00 0.00 O ATOM 0 HA SER A 30 -3.992 5.524 -2.485 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.827 3.519 -2.796 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.941 4.169 -4.162 1.00 0.00 H new ATOM 0 HG SER A 30 -3.262 2.425 -3.379 1.00 0.00 H new ATOM 403 N THR A 31 -4.862 5.373 -0.196 1.00 0.00 N ATOM 404 CA THR A 31 -5.360 5.295 1.203 1.00 0.00 C ATOM 405 C THR A 31 -6.879 5.065 1.199 1.00 0.00 C ATOM 406 O THR A 31 -7.459 4.660 0.209 1.00 0.00 O ATOM 407 CB THR A 31 -5.014 6.662 1.836 1.00 0.00 C ATOM 408 OG1 THR A 31 -3.970 7.289 1.098 1.00 0.00 O ATOM 409 CG2 THR A 31 -4.559 6.467 3.285 1.00 0.00 C ATOM 0 H THR A 31 -4.876 6.307 -0.606 1.00 0.00 H new ATOM 0 HA THR A 31 -4.911 4.473 1.761 1.00 0.00 H new ATOM 0 HB THR A 31 -5.903 7.292 1.816 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.757 8.155 1.504 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.317 7.435 3.724 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.359 5.999 3.858 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.676 5.828 3.306 1.00 0.00 H new ATOM 417 N ASN A 32 -7.517 5.337 2.295 1.00 0.00 N ATOM 418 CA ASN A 32 -9.000 5.147 2.385 1.00 0.00 C ATOM 419 C ASN A 32 -9.758 6.320 1.740 1.00 0.00 C ATOM 420 O ASN A 32 -10.932 6.213 1.469 1.00 0.00 O ATOM 421 CB ASN A 32 -9.298 5.091 3.885 1.00 0.00 C ATOM 422 CG ASN A 32 -10.552 4.248 4.138 1.00 0.00 C ATOM 423 OD1 ASN A 32 -11.606 4.779 4.431 1.00 0.00 O ATOM 424 ND2 ASN A 32 -10.486 2.950 4.049 1.00 0.00 N ATOM 0 H ASN A 32 -7.077 5.687 3.146 1.00 0.00 H new ATOM 0 HA ASN A 32 -9.319 4.248 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -8.448 4.663 4.417 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -9.443 6.099 4.273 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -11.316 2.384 4.225 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.604 2.500 3.804 1.00 0.00 H new ATOM 431 N TRP A 33 -9.105 7.435 1.510 1.00 0.00 N ATOM 432 CA TRP A 33 -9.803 8.615 0.898 1.00 0.00 C ATOM 433 C TRP A 33 -10.573 8.228 -0.384 1.00 0.00 C ATOM 434 O TRP A 33 -11.557 8.857 -0.729 1.00 0.00 O ATOM 435 CB TRP A 33 -8.697 9.651 0.622 1.00 0.00 C ATOM 436 CG TRP A 33 -7.814 9.242 -0.533 1.00 0.00 C ATOM 437 CD1 TRP A 33 -7.171 8.054 -0.663 1.00 0.00 C ATOM 438 CD2 TRP A 33 -7.449 10.031 -1.709 1.00 0.00 C ATOM 439 NE1 TRP A 33 -6.456 8.061 -1.847 1.00 0.00 N ATOM 440 CE2 TRP A 33 -6.594 9.255 -2.526 1.00 0.00 C ATOM 441 CE3 TRP A 33 -7.785 11.326 -2.140 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -6.083 9.746 -3.725 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -7.273 11.827 -3.348 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.426 11.038 -4.141 1.00 0.00 C ATOM 0 H TRP A 33 -8.117 7.580 1.719 1.00 0.00 H new ATOM 0 HA TRP A 33 -10.563 9.019 1.566 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.152 10.618 0.406 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -8.088 9.778 1.517 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -7.211 7.237 0.042 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.894 7.277 -2.179 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.440 11.939 -1.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.428 9.135 -4.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.533 12.825 -3.668 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.039 11.427 -5.071 1.00 0.00 H new ATOM 455 N ILE A 34 -10.152 7.203 -1.080 1.00 0.00 N ATOM 456 CA ILE A 34 -10.888 6.789 -2.320 1.00 0.00 C ATOM 457 C ILE A 34 -11.197 5.284 -2.298 1.00 0.00 C ATOM 458 O ILE A 34 -12.206 4.849 -2.820 1.00 0.00 O ATOM 459 CB ILE A 34 -9.960 7.122 -3.494 1.00 0.00 C ATOM 460 CG1 ILE A 34 -8.642 6.343 -3.364 1.00 0.00 C ATOM 461 CG2 ILE A 34 -9.665 8.627 -3.524 1.00 0.00 C ATOM 462 CD1 ILE A 34 -7.758 6.616 -4.584 1.00 0.00 C ATOM 0 H ILE A 34 -9.336 6.636 -0.848 1.00 0.00 H new ATOM 0 HA ILE A 34 -11.843 7.308 -2.400 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.456 6.835 -4.421 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.122 6.639 -2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.846 5.275 -3.282 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.005 8.852 -4.362 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -10.598 9.178 -3.639 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -9.182 8.922 -2.592 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.824 6.062 -4.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.277 6.298 -5.488 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.542 7.683 -4.646 1.00 0.00 H new ATOM 474 N LEU A 35 -10.337 4.485 -1.716 1.00 0.00 N ATOM 475 CA LEU A 35 -10.592 3.013 -1.690 1.00 0.00 C ATOM 476 C LEU A 35 -11.000 2.560 -0.281 1.00 0.00 C ATOM 477 O LEU A 35 -10.173 2.485 0.611 1.00 0.00 O ATOM 478 CB LEU A 35 -9.267 2.365 -2.100 1.00 0.00 C ATOM 479 CG LEU A 35 -9.177 2.317 -3.630 1.00 0.00 C ATOM 480 CD1 LEU A 35 -7.864 2.949 -4.091 1.00 0.00 C ATOM 481 CD2 LEU A 35 -9.230 0.860 -4.098 1.00 0.00 C ATOM 0 H LEU A 35 -9.475 4.786 -1.261 1.00 0.00 H new ATOM 0 HA LEU A 35 -11.406 2.731 -2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.430 2.933 -1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.199 1.358 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.014 2.871 -4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.805 2.912 -5.179 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.824 3.987 -3.760 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.026 2.399 -3.663 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -9.166 0.825 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.394 0.309 -3.667 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -10.168 0.408 -3.775 1.00 0.00 H new ATOM 493 N PRO A 36 -12.271 2.270 -0.127 1.00 0.00 N ATOM 494 CA PRO A 36 -12.790 1.808 1.185 1.00 0.00 C ATOM 495 C PRO A 36 -12.305 0.382 1.476 1.00 0.00 C ATOM 496 O PRO A 36 -12.934 -0.589 1.099 1.00 0.00 O ATOM 497 CB PRO A 36 -14.308 1.862 1.008 1.00 0.00 C ATOM 498 CG PRO A 36 -14.535 1.741 -0.466 1.00 0.00 C ATOM 499 CD PRO A 36 -13.327 2.334 -1.147 1.00 0.00 C ATOM 0 HA PRO A 36 -12.451 2.413 2.026 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.797 1.052 1.550 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.717 2.796 1.394 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.666 0.697 -0.752 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.442 2.268 -0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.055 1.769 -2.038 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.512 3.360 -1.465 1.00 0.00 H new ATOM 507 N GLY A 37 -11.183 0.256 2.131 1.00 0.00 N ATOM 508 CA GLY A 37 -10.640 -1.102 2.447 1.00 0.00 C ATOM 509 C GLY A 37 -9.488 -0.982 3.450 1.00 0.00 C ATOM 510 O GLY A 37 -9.474 -1.642 4.471 1.00 0.00 O ATOM 0 H GLY A 37 -10.615 1.036 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.428 -1.732 2.859 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.291 -1.585 1.534 1.00 0.00 H new ATOM 514 N CYS A 38 -8.526 -0.142 3.174 1.00 0.00 N ATOM 515 CA CYS A 38 -7.378 0.022 4.121 1.00 0.00 C ATOM 516 C CYS A 38 -7.075 1.509 4.336 1.00 0.00 C ATOM 517 O CYS A 38 -7.687 2.366 3.720 1.00 0.00 O ATOM 518 CB CYS A 38 -6.195 -0.687 3.451 1.00 0.00 C ATOM 519 SG CYS A 38 -5.977 -0.069 1.759 1.00 0.00 S ATOM 0 H CYS A 38 -8.483 0.438 2.336 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.592 -0.399 5.103 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.286 -0.519 4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.368 -1.763 3.434 1.00 0.00 H new ATOM 524 N SER A 39 -6.146 1.826 5.205 1.00 0.00 N ATOM 525 CA SER A 39 -5.803 3.259 5.463 1.00 0.00 C ATOM 526 C SER A 39 -4.333 3.388 5.883 1.00 0.00 C ATOM 527 O SER A 39 -3.678 2.405 6.176 1.00 0.00 O ATOM 528 CB SER A 39 -6.722 3.688 6.611 1.00 0.00 C ATOM 529 OG SER A 39 -7.458 4.843 6.224 1.00 0.00 O ATOM 0 H SER A 39 -5.609 1.151 5.749 1.00 0.00 H new ATOM 0 HA SER A 39 -5.937 3.878 4.576 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.405 2.878 6.867 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.132 3.901 7.503 1.00 0.00 H new ATOM 0 HG SER A 39 -8.047 5.116 6.958 1.00 0.00 H new ATOM 535 N THR A 40 -3.823 4.591 5.924 1.00 0.00 N ATOM 536 CA THR A 40 -2.402 4.803 6.333 1.00 0.00 C ATOM 537 C THR A 40 -2.299 6.082 7.178 1.00 0.00 C ATOM 538 O THR A 40 -3.201 6.903 7.182 1.00 0.00 O ATOM 539 CB THR A 40 -1.606 4.960 5.022 1.00 0.00 C ATOM 540 OG1 THR A 40 -2.338 4.408 3.930 1.00 0.00 O ATOM 541 CG2 THR A 40 -0.267 4.229 5.149 1.00 0.00 C ATOM 0 H THR A 40 -4.334 5.442 5.690 1.00 0.00 H new ATOM 0 HA THR A 40 -2.018 3.977 6.932 1.00 0.00 H new ATOM 0 HB THR A 40 -1.436 6.021 4.838 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.002 4.781 3.089 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.297 4.339 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.304 4.655 5.974 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.447 3.171 5.341 1.00 0.00 H new