USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 18 HIS : no HD1:sc= -0.74 X(o=-1.7,f=-1.9) USER MOD Set 1.2: A 20 THR OG1 : rot -89:sc= 0.406! USER MOD Set 1.3: A 35 HIS : no HE2:sc= -1.01 K(o=-1.7,f=-10!) USER MOD Set 1.4: A 38 TYR OH : rot 165:sc= -0.348 USER MOD Set 2.1: A 11 SER OG : rot -83:sc= 0.837 USER MOD Set 2.2: A 12 HIS : no HD1:sc= 0.656 K(o=1.5,f=-2.4) USER MOD Single : A 4 HIS : no HD1:sc= -0.448 X(o=-0.45,f=0.01) USER MOD Single : A 6 ASN : amide:sc= -3.1! C(o=-3.1!,f=-8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0389 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 29 LYS NZ :NH3+ -132:sc= -0.191 (180deg=-2.06) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.283 K(o=-0.28,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -0.641 16.106 0.981 1.00 0.00 N ATOM 45 CA HIS A 4 -0.306 14.820 1.569 1.00 0.00 C ATOM 46 C HIS A 4 -1.116 13.716 0.885 1.00 0.00 C ATOM 47 O HIS A 4 -1.847 13.978 -0.069 1.00 0.00 O ATOM 48 CB HIS A 4 -0.503 14.848 3.085 1.00 0.00 C ATOM 49 CG HIS A 4 -1.941 15.016 3.515 1.00 0.00 C ATOM 50 ND1 HIS A 4 -2.487 16.244 3.844 1.00 0.00 N ATOM 51 CD2 HIS A 4 -2.940 14.099 3.663 1.00 0.00 C ATOM 52 CE1 HIS A 4 -3.757 16.064 4.175 1.00 0.00 C ATOM 53 NE2 HIS A 4 -4.036 14.733 4.063 1.00 0.00 N ATOM 0 HA HIS A 4 0.749 14.604 1.403 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.114 13.922 3.509 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.088 15.663 3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.854 13.037 3.485 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.449 16.835 4.480 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.938 14.297 4.255 1.00 0.00 H new ATOM 61 N PHE A 5 -0.957 12.505 1.399 1.00 0.00 N ATOM 62 CA PHE A 5 -1.628 11.353 0.821 1.00 0.00 C ATOM 63 C PHE A 5 -3.130 11.605 0.683 1.00 0.00 C ATOM 64 O PHE A 5 -3.722 12.310 1.499 1.00 0.00 O ATOM 65 CB PHE A 5 -1.404 10.180 1.776 1.00 0.00 C ATOM 66 CG PHE A 5 -2.109 10.333 3.125 1.00 0.00 C ATOM 67 CD1 PHE A 5 -3.410 9.959 3.260 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.435 10.844 4.190 1.00 0.00 C ATOM 69 CE1 PHE A 5 -4.063 10.102 4.512 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.090 10.986 5.443 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.390 10.612 5.577 1.00 0.00 C ATOM 0 H PHE A 5 -0.373 12.297 2.209 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.229 11.150 -0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.751 9.264 1.298 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.334 10.064 1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.946 9.553 2.415 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.402 11.142 4.083 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.096 9.805 4.619 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.555 11.391 6.289 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.888 10.720 6.529 1.00 0.00 H new ATOM 81 N ASN A 6 -3.705 11.015 -0.355 1.00 0.00 N ATOM 82 CA ASN A 6 -5.123 11.183 -0.622 1.00 0.00 C ATOM 83 C ASN A 6 -5.674 9.901 -1.249 1.00 0.00 C ATOM 84 O ASN A 6 -6.212 9.044 -0.549 1.00 0.00 O ATOM 85 CB ASN A 6 -5.367 12.332 -1.601 1.00 0.00 C ATOM 86 CG ASN A 6 -4.157 12.541 -2.514 1.00 0.00 C ATOM 87 OD1 ASN A 6 -3.031 12.693 -2.070 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.451 12.540 -3.811 1.00 0.00 N ATOM 0 H ASN A 6 -3.214 10.419 -1.022 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.621 11.403 0.322 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.250 12.119 -2.204 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.572 13.248 -1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.712 12.672 -4.502 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.415 12.407 -4.115 1.00 0.00 H new ATOM 95 N ASP A 7 -5.523 9.810 -2.562 1.00 0.00 N ATOM 96 CA ASP A 7 -5.957 8.627 -3.285 1.00 0.00 C ATOM 97 C ASP A 7 -4.745 7.956 -3.932 1.00 0.00 C ATOM 98 O ASP A 7 -4.894 7.035 -4.734 1.00 0.00 O ATOM 99 CB ASP A 7 -6.944 8.993 -4.396 1.00 0.00 C ATOM 100 CG ASP A 7 -8.167 8.078 -4.502 1.00 0.00 C ATOM 101 OD1 ASP A 7 -7.920 6.887 -4.932 1.00 0.00 O ATOM 102 OD2 ASP A 7 -9.296 8.482 -4.189 1.00 0.00 O ATOM 0 H ASP A 7 -5.106 10.536 -3.144 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.443 7.958 -2.575 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.287 10.015 -4.235 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.416 8.980 -5.349 1.00 0.00 H new ATOM 107 N CYS A 8 -3.571 8.444 -3.560 1.00 0.00 N ATOM 108 CA CYS A 8 -2.331 7.854 -4.036 1.00 0.00 C ATOM 109 C CYS A 8 -2.456 7.624 -5.544 1.00 0.00 C ATOM 110 O CYS A 8 -2.115 6.552 -6.042 1.00 0.00 O ATOM 111 CB CYS A 8 -1.994 6.562 -3.288 1.00 0.00 C ATOM 112 SG CYS A 8 -3.250 5.241 -3.436 1.00 0.00 S ATOM 0 H CYS A 8 -3.452 9.241 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.503 8.536 -3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.042 6.182 -3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.855 6.795 -2.232 1.00 0.00 H new ATOM 117 N PRO A 9 -2.945 8.622 -6.294 1.00 0.00 N ATOM 118 CA PRO A 9 -2.980 8.519 -7.755 1.00 0.00 C ATOM 119 C PRO A 9 -1.590 8.551 -8.369 1.00 0.00 C ATOM 120 O PRO A 9 -0.869 9.537 -8.232 1.00 0.00 O ATOM 121 CB PRO A 9 -3.816 9.727 -8.182 1.00 0.00 C ATOM 122 CG PRO A 9 -3.595 10.722 -7.081 1.00 0.00 C ATOM 123 CD PRO A 9 -3.494 9.907 -5.823 1.00 0.00 C ATOM 0 HA PRO A 9 -3.401 7.572 -8.093 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.491 10.118 -9.146 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.870 9.469 -8.282 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.686 11.299 -7.249 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.418 11.434 -7.023 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.840 10.379 -5.089 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.466 9.779 -5.348 1.00 0.00 H new ATOM 131 N ASP A 10 -1.249 7.458 -9.038 1.00 0.00 N ATOM 132 CA ASP A 10 -0.008 7.400 -9.792 1.00 0.00 C ATOM 133 C ASP A 10 0.071 6.064 -10.534 1.00 0.00 C ATOM 134 O ASP A 10 1.160 5.536 -10.753 1.00 0.00 O ATOM 135 CB ASP A 10 1.205 7.499 -8.865 1.00 0.00 C ATOM 136 CG ASP A 10 1.146 6.604 -7.625 1.00 0.00 C ATOM 137 OD1 ASP A 10 0.400 5.614 -7.587 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.919 6.962 -6.657 1.00 0.00 O ATOM 0 H ASP A 10 -1.810 6.607 -9.073 1.00 0.00 H new ATOM 0 HA ASP A 10 0.002 8.238 -10.489 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.100 7.247 -9.434 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.313 8.535 -8.542 1.00 0.00 H new ATOM 143 N SER A 11 -1.097 5.556 -10.897 1.00 0.00 N ATOM 144 CA SER A 11 -1.193 4.210 -11.437 1.00 0.00 C ATOM 145 C SER A 11 -0.561 3.211 -10.465 1.00 0.00 C ATOM 146 O SER A 11 0.197 3.597 -9.577 1.00 0.00 O ATOM 147 CB SER A 11 -0.517 4.117 -12.807 1.00 0.00 C ATOM 148 OG SER A 11 -0.801 2.883 -13.459 1.00 0.00 O ATOM 0 H SER A 11 -1.986 6.052 -10.828 1.00 0.00 H new ATOM 0 HA SER A 11 -2.248 3.967 -11.565 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.852 4.944 -13.434 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.561 4.224 -12.687 1.00 0.00 H new ATOM 0 HG SER A 11 -0.188 2.192 -13.132 1.00 0.00 H new ATOM 154 N HIS A 12 -0.897 1.945 -10.666 1.00 0.00 N ATOM 155 CA HIS A 12 -0.430 0.897 -9.776 1.00 0.00 C ATOM 156 C HIS A 12 -0.650 1.320 -8.323 1.00 0.00 C ATOM 157 O HIS A 12 0.139 0.974 -7.445 1.00 0.00 O ATOM 158 CB HIS A 12 1.027 0.539 -10.076 1.00 0.00 C ATOM 159 CG HIS A 12 1.239 -0.094 -11.430 1.00 0.00 C ATOM 160 ND1 HIS A 12 0.965 0.565 -12.616 1.00 0.00 N ATOM 161 CD2 HIS A 12 1.698 -1.332 -11.774 1.00 0.00 C ATOM 162 CE1 HIS A 12 1.252 -0.249 -13.622 1.00 0.00 C ATOM 163 NE2 HIS A 12 1.706 -1.424 -13.098 1.00 0.00 N ATOM 0 H HIS A 12 -1.487 1.622 -11.433 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.009 -0.011 -9.944 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.633 1.443 -10.010 1.00 0.00 H new ATOM 0 HB3 HIS A 12 1.388 -0.144 -9.307 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.003 -2.106 -11.085 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.145 -0.022 -14.672 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.003 -2.239 -13.635 1.00 0.00 H new ATOM 171 N THR A 13 -1.726 2.064 -8.113 1.00 0.00 N ATOM 172 CA THR A 13 -2.046 2.560 -6.786 1.00 0.00 C ATOM 173 C THR A 13 -2.155 1.399 -5.795 1.00 0.00 C ATOM 174 O THR A 13 -1.383 1.320 -4.839 1.00 0.00 O ATOM 175 CB THR A 13 -3.326 3.393 -6.888 1.00 0.00 C ATOM 176 OG1 THR A 13 -4.283 2.492 -7.439 1.00 0.00 O ATOM 177 CG2 THR A 13 -3.218 4.507 -7.931 1.00 0.00 C ATOM 0 H THR A 13 -2.388 2.335 -8.840 1.00 0.00 H new ATOM 0 HA THR A 13 -1.253 3.202 -6.402 1.00 0.00 H new ATOM 0 HB THR A 13 -3.555 3.828 -5.915 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.144 2.949 -7.538 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.152 5.067 -7.963 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.402 5.178 -7.664 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.023 4.071 -8.911 1.00 0.00 H new ATOM 185 N GLN A 14 -3.117 0.528 -6.056 1.00 0.00 N ATOM 186 CA GLN A 14 -3.291 -0.663 -5.241 1.00 0.00 C ATOM 187 C GLN A 14 -1.945 -1.357 -5.024 1.00 0.00 C ATOM 188 O GLN A 14 -1.527 -1.566 -3.886 1.00 0.00 O ATOM 189 CB GLN A 14 -4.304 -1.618 -5.875 1.00 0.00 C ATOM 190 CG GLN A 14 -5.733 -1.099 -5.696 1.00 0.00 C ATOM 191 CD GLN A 14 -6.747 -2.053 -6.331 1.00 0.00 C ATOM 192 OE1 GLN A 14 -7.370 -2.867 -5.669 1.00 0.00 O ATOM 193 NE2 GLN A 14 -6.875 -1.909 -7.646 1.00 0.00 N ATOM 0 H GLN A 14 -3.785 0.622 -6.821 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.684 -0.362 -4.270 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.085 -1.733 -6.937 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.212 -2.605 -5.421 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.952 -0.984 -4.634 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.824 -0.112 -6.149 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.322 -1.207 -8.138 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.526 -2.500 -8.163 1.00 0.00 H new ATOM 202 N PHE A 15 -1.304 -1.696 -6.133 1.00 0.00 N ATOM 203 CA PHE A 15 0.014 -2.308 -6.078 1.00 0.00 C ATOM 204 C PHE A 15 0.018 -3.517 -5.141 1.00 0.00 C ATOM 205 O PHE A 15 1.072 -3.929 -4.659 1.00 0.00 O ATOM 206 CB PHE A 15 0.975 -1.250 -5.533 1.00 0.00 C ATOM 207 CG PHE A 15 2.284 -1.136 -6.317 1.00 0.00 C ATOM 208 CD1 PHE A 15 2.894 -2.258 -6.789 1.00 0.00 C ATOM 209 CD2 PHE A 15 2.838 0.085 -6.543 1.00 0.00 C ATOM 210 CE1 PHE A 15 4.109 -2.151 -7.516 1.00 0.00 C ATOM 211 CE2 PHE A 15 4.052 0.191 -7.270 1.00 0.00 C ATOM 212 CZ PHE A 15 4.663 -0.930 -7.742 1.00 0.00 C ATOM 0 H PHE A 15 -1.672 -1.559 -7.074 1.00 0.00 H new ATOM 0 HA PHE A 15 0.308 -2.651 -7.070 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.474 -0.282 -5.539 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.205 -1.484 -4.494 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.454 -3.228 -6.611 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.354 0.975 -6.169 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.594 -3.041 -7.890 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.491 1.161 -7.449 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.587 -0.850 -8.295 1.00 0.00 H new ATOM 222 N CYS A 16 -1.173 -4.051 -4.911 1.00 0.00 N ATOM 223 CA CYS A 16 -1.326 -5.171 -3.999 1.00 0.00 C ATOM 224 C CYS A 16 -2.562 -5.969 -4.421 1.00 0.00 C ATOM 225 O CYS A 16 -3.529 -5.401 -4.925 1.00 0.00 O ATOM 226 CB CYS A 16 -1.416 -4.708 -2.543 1.00 0.00 C ATOM 227 SG CYS A 16 0.162 -4.119 -1.826 1.00 0.00 S ATOM 0 H CYS A 16 -2.040 -3.729 -5.340 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.445 -5.810 -4.054 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.151 -3.906 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.789 -5.533 -1.936 1.00 0.00 H new ATOM 232 N PHE A 17 -2.489 -7.273 -4.198 1.00 0.00 N ATOM 233 CA PHE A 17 -3.587 -8.155 -4.554 1.00 0.00 C ATOM 234 C PHE A 17 -4.828 -7.853 -3.713 1.00 0.00 C ATOM 235 O PHE A 17 -5.953 -7.947 -4.204 1.00 0.00 O ATOM 236 CB PHE A 17 -3.125 -9.585 -4.266 1.00 0.00 C ATOM 237 CG PHE A 17 -2.186 -10.161 -5.327 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.842 -9.977 -5.219 1.00 0.00 C ATOM 239 CD2 PHE A 17 -2.693 -10.858 -6.379 1.00 0.00 C ATOM 240 CE1 PHE A 17 0.030 -10.513 -6.204 1.00 0.00 C ATOM 241 CE2 PHE A 17 -1.822 -11.393 -7.364 1.00 0.00 C ATOM 242 CZ PHE A 17 -0.479 -11.209 -7.255 1.00 0.00 C ATOM 0 H PHE A 17 -1.687 -7.740 -3.775 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.850 -8.016 -5.603 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.621 -9.605 -3.300 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.001 -10.229 -4.182 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.438 -9.423 -4.384 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.760 -11.005 -6.465 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.097 -10.368 -6.118 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.226 -11.946 -8.199 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.184 -11.616 -8.004 1.00 0.00 H new ATOM 252 N HIS A 18 -4.584 -7.499 -2.460 1.00 0.00 N ATOM 253 CA HIS A 18 -5.665 -7.153 -1.555 1.00 0.00 C ATOM 254 C HIS A 18 -5.115 -6.333 -0.386 1.00 0.00 C ATOM 255 O HIS A 18 -4.637 -6.893 0.599 1.00 0.00 O ATOM 256 CB HIS A 18 -6.412 -8.408 -1.099 1.00 0.00 C ATOM 257 CG HIS A 18 -7.650 -8.122 -0.281 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.922 -8.478 -0.696 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.796 -7.513 0.930 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.786 -8.094 0.232 1.00 0.00 C ATOM 261 NE2 HIS A 18 -9.087 -7.496 1.239 1.00 0.00 N ATOM 0 H HIS A 18 -3.652 -7.444 -2.050 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.395 -6.533 -2.075 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.695 -8.989 -1.977 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.735 -9.028 -0.511 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.997 -7.112 1.536 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.857 -8.231 0.197 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.490 -7.101 2.089 1.00 0.00 H new ATOM 269 N GLY A 19 -5.201 -5.019 -0.535 1.00 0.00 N ATOM 270 CA GLY A 19 -4.694 -4.117 0.485 1.00 0.00 C ATOM 271 C GLY A 19 -4.924 -2.657 0.088 1.00 0.00 C ATOM 272 O GLY A 19 -4.940 -2.327 -1.097 1.00 0.00 O ATOM 0 H GLY A 19 -5.614 -4.558 -1.346 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.188 -4.322 1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.629 -4.294 0.635 1.00 0.00 H new ATOM 276 N THR A 20 -5.098 -1.822 1.101 1.00 0.00 N ATOM 277 CA THR A 20 -5.290 -0.399 0.875 1.00 0.00 C ATOM 278 C THR A 20 -4.048 0.209 0.220 1.00 0.00 C ATOM 279 O THR A 20 -3.012 -0.447 0.116 1.00 0.00 O ATOM 280 CB THR A 20 -5.649 0.248 2.214 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.400 -0.776 3.172 1.00 0.00 O ATOM 282 CG2 THR A 20 -7.148 0.527 2.346 1.00 0.00 C ATOM 0 H THR A 20 -5.110 -2.103 2.081 1.00 0.00 H new ATOM 0 HA THR A 20 -6.109 -0.216 0.179 1.00 0.00 H new ATOM 0 HB THR A 20 -5.095 1.180 2.327 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.211 -1.313 3.295 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.349 0.986 3.314 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.464 1.203 1.551 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.701 -0.409 2.267 1.00 0.00 H new ATOM 290 N CYS A 21 -4.193 1.455 -0.206 1.00 0.00 N ATOM 291 CA CYS A 21 -3.101 2.154 -0.862 1.00 0.00 C ATOM 292 C CYS A 21 -2.802 3.429 -0.072 1.00 0.00 C ATOM 293 O CYS A 21 -3.692 3.993 0.562 1.00 0.00 O ATOM 294 CB CYS A 21 -3.421 2.453 -2.328 1.00 0.00 C ATOM 295 SG CYS A 21 -2.211 3.536 -3.172 1.00 0.00 S ATOM 0 H CYS A 21 -5.051 1.999 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.215 1.519 -0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.484 1.510 -2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.405 2.919 -2.383 1.00 0.00 H new ATOM 300 N ARG A 22 -1.546 3.845 -0.135 1.00 0.00 N ATOM 301 CA ARG A 22 -1.139 5.094 0.487 1.00 0.00 C ATOM 302 C ARG A 22 0.123 5.637 -0.186 1.00 0.00 C ATOM 303 O ARG A 22 1.016 4.871 -0.547 1.00 0.00 O ATOM 304 CB ARG A 22 -0.869 4.903 1.982 1.00 0.00 C ATOM 305 CG ARG A 22 -0.477 6.227 2.641 1.00 0.00 C ATOM 306 CD ARG A 22 -0.476 6.100 4.166 1.00 0.00 C ATOM 307 NE ARG A 22 -0.079 7.387 4.780 1.00 0.00 N ATOM 308 CZ ARG A 22 -0.174 7.656 6.100 1.00 0.00 C ATOM 309 NH1 ARG A 22 -0.657 6.732 6.909 1.00 0.00 N ATOM 310 NH2 ARG A 22 0.219 8.854 6.584 1.00 0.00 N ATOM 0 H ARG A 22 -0.796 3.340 -0.607 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.955 5.806 0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.758 4.500 2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.071 4.173 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.512 6.530 2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.173 7.009 2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.467 5.811 4.516 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.213 5.313 4.473 1.00 0.00 H new ATOM 0 HE ARG A 22 0.289 8.116 4.168 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.952 5.830 6.535 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.735 6.920 7.909 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.590 9.563 5.951 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.144 9.050 7.582 1.00 0.00 H new ATOM 320 N PHE A 23 0.156 6.953 -0.336 1.00 0.00 N ATOM 321 CA PHE A 23 1.293 7.606 -0.959 1.00 0.00 C ATOM 322 C PHE A 23 1.439 9.046 -0.461 1.00 0.00 C ATOM 323 O PHE A 23 0.785 9.953 -0.973 1.00 0.00 O ATOM 324 CB PHE A 23 1.029 7.625 -2.466 1.00 0.00 C ATOM 325 CG PHE A 23 2.028 8.467 -3.263 1.00 0.00 C ATOM 326 CD1 PHE A 23 3.286 7.998 -3.485 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.660 9.681 -3.748 1.00 0.00 C ATOM 328 CE1 PHE A 23 4.213 8.778 -4.225 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.587 10.462 -4.488 1.00 0.00 C ATOM 330 CZ PHE A 23 3.844 9.994 -4.711 1.00 0.00 C ATOM 0 H PHE A 23 -0.587 7.584 -0.036 1.00 0.00 H new ATOM 0 HA PHE A 23 2.210 7.070 -0.714 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.051 6.602 -2.841 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.024 8.008 -2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.579 7.033 -3.098 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.662 10.053 -3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.211 8.406 -4.402 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.294 11.427 -4.873 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.549 10.587 -5.274 1.00 0.00 H new ATOM 340 N LEU A 24 2.301 9.210 0.531 1.00 0.00 N ATOM 341 CA LEU A 24 2.513 10.518 1.131 1.00 0.00 C ATOM 342 C LEU A 24 3.023 11.487 0.062 1.00 0.00 C ATOM 343 O LEU A 24 4.182 11.416 -0.342 1.00 0.00 O ATOM 344 CB LEU A 24 3.432 10.406 2.349 1.00 0.00 C ATOM 345 CG LEU A 24 3.650 11.695 3.143 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.314 12.325 3.545 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.553 11.446 4.354 1.00 0.00 C ATOM 0 H LEU A 24 2.861 8.460 0.935 1.00 0.00 H new ATOM 0 HA LEU A 24 1.573 10.923 1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.021 9.653 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.403 10.040 2.015 1.00 0.00 H new ATOM 0 HG LEU A 24 4.162 12.410 2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.498 13.240 4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.738 12.560 2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.753 11.625 4.164 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.692 12.378 4.902 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.090 10.707 5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.521 11.076 4.016 1.00 0.00 H new ATOM 359 N VAL A 25 2.130 12.369 -0.364 1.00 0.00 N ATOM 360 CA VAL A 25 2.437 13.272 -1.460 1.00 0.00 C ATOM 361 C VAL A 25 3.515 14.262 -1.015 1.00 0.00 C ATOM 362 O VAL A 25 4.256 14.792 -1.840 1.00 0.00 O ATOM 363 CB VAL A 25 1.158 13.959 -1.945 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.482 15.107 -2.903 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.208 12.953 -2.596 1.00 0.00 C ATOM 0 H VAL A 25 1.195 12.477 0.030 1.00 0.00 H new ATOM 0 HA VAL A 25 2.836 12.718 -2.310 1.00 0.00 H new ATOM 0 HB VAL A 25 0.654 14.381 -1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.556 15.578 -3.233 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.102 15.844 -2.392 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.019 14.718 -3.768 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.692 13.467 -2.932 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.700 12.488 -3.450 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.062 12.185 -1.871 1.00 0.00 H new ATOM 375 N GLN A 26 3.568 14.481 0.291 1.00 0.00 N ATOM 376 CA GLN A 26 4.502 15.443 0.851 1.00 0.00 C ATOM 377 C GLN A 26 5.942 15.014 0.565 1.00 0.00 C ATOM 378 O GLN A 26 6.802 15.850 0.296 1.00 0.00 O ATOM 379 CB GLN A 26 4.272 15.622 2.353 1.00 0.00 C ATOM 380 CG GLN A 26 3.111 16.582 2.619 1.00 0.00 C ATOM 381 CD GLN A 26 2.771 16.631 4.110 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.248 15.843 4.909 1.00 0.00 O ATOM 383 NE2 GLN A 26 1.922 17.601 4.439 1.00 0.00 N ATOM 0 H GLN A 26 2.979 14.009 0.977 1.00 0.00 H new ATOM 0 HA GLN A 26 4.329 16.407 0.373 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.061 14.655 2.810 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.179 16.005 2.820 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.373 17.581 2.269 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.235 16.265 2.053 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.560 18.227 3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.633 17.718 5.410 1.00 0.00 H new ATOM 392 N GLU A 27 6.161 13.708 0.633 1.00 0.00 N ATOM 393 CA GLU A 27 7.490 13.160 0.425 1.00 0.00 C ATOM 394 C GLU A 27 7.483 12.180 -0.750 1.00 0.00 C ATOM 395 O GLU A 27 8.478 11.506 -1.007 1.00 0.00 O ATOM 396 CB GLU A 27 8.012 12.487 1.696 1.00 0.00 C ATOM 397 CG GLU A 27 8.016 13.467 2.872 1.00 0.00 C ATOM 398 CD GLU A 27 8.957 14.642 2.602 1.00 0.00 C ATOM 399 OE1 GLU A 27 10.138 14.433 2.289 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.420 15.810 2.726 1.00 0.00 O ATOM 0 H GLU A 27 5.440 13.014 0.829 1.00 0.00 H new ATOM 0 HA GLU A 27 8.165 13.981 0.184 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.390 11.625 1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.022 12.113 1.526 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.006 13.838 3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.325 12.950 3.780 1.00 0.00 H new ATOM 407 N ASP A 28 6.348 12.133 -1.432 1.00 0.00 N ATOM 408 CA ASP A 28 6.182 11.213 -2.545 1.00 0.00 C ATOM 409 C ASP A 28 6.772 9.853 -2.169 1.00 0.00 C ATOM 410 O ASP A 28 7.786 9.438 -2.728 1.00 0.00 O ATOM 411 CB ASP A 28 6.911 11.718 -3.790 1.00 0.00 C ATOM 412 CG ASP A 28 6.419 13.064 -4.328 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.928 14.100 -3.752 1.00 0.00 O ATOM 414 OD2 ASP A 28 5.592 13.119 -5.250 1.00 0.00 O ATOM 0 H ASP A 28 5.535 12.717 -1.236 1.00 0.00 H new ATOM 0 HA ASP A 28 5.116 11.132 -2.760 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.973 11.802 -3.561 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.813 10.971 -4.578 1.00 0.00 H new ATOM 419 N LYS A 29 6.112 9.196 -1.227 1.00 0.00 N ATOM 420 CA LYS A 29 6.564 7.895 -0.764 1.00 0.00 C ATOM 421 C LYS A 29 5.398 6.907 -0.815 1.00 0.00 C ATOM 422 O LYS A 29 4.406 7.074 -0.107 1.00 0.00 O ATOM 423 CB LYS A 29 7.210 8.015 0.618 1.00 0.00 C ATOM 424 CG LYS A 29 8.566 8.719 0.531 1.00 0.00 C ATOM 425 CD LYS A 29 9.553 8.135 1.544 1.00 0.00 C ATOM 426 CE LYS A 29 9.096 8.414 2.978 1.00 0.00 C ATOM 427 NZ LYS A 29 9.085 9.869 3.244 1.00 0.00 N ATOM 0 H LYS A 29 5.267 9.541 -0.771 1.00 0.00 H new ATOM 0 HA LYS A 29 7.341 7.504 -1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.550 8.570 1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.339 7.023 1.051 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.969 8.616 -0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.438 9.786 0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.644 7.060 1.390 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.542 8.565 1.383 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.099 8.002 3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.762 7.915 3.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.566 10.061 4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.579 10.366 2.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.102 10.205 3.298 1.00 0.00 H new ATOM 440 N PRO A 30 5.495 5.862 -1.649 1.00 0.00 N ATOM 441 CA PRO A 30 4.440 4.848 -1.714 1.00 0.00 C ATOM 442 C PRO A 30 4.368 4.009 -0.449 1.00 0.00 C ATOM 443 O PRO A 30 5.315 3.980 0.336 1.00 0.00 O ATOM 444 CB PRO A 30 4.822 4.005 -2.933 1.00 0.00 C ATOM 445 CG PRO A 30 6.314 4.155 -3.016 1.00 0.00 C ATOM 446 CD PRO A 30 6.596 5.565 -2.585 1.00 0.00 C ATOM 0 HA PRO A 30 3.447 5.290 -1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.531 2.962 -2.806 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.332 4.365 -3.838 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.818 3.438 -2.368 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.671 3.975 -4.030 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.569 5.650 -2.101 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.600 6.251 -3.432 1.00 0.00 H new ATOM 454 N ALA A 31 3.235 3.343 -0.283 1.00 0.00 N ATOM 455 CA ALA A 31 3.034 2.485 0.873 1.00 0.00 C ATOM 456 C ALA A 31 1.727 1.708 0.705 1.00 0.00 C ATOM 457 O ALA A 31 0.668 2.303 0.507 1.00 0.00 O ATOM 458 CB ALA A 31 3.049 3.333 2.146 1.00 0.00 C ATOM 0 H ALA A 31 2.447 3.380 -0.929 1.00 0.00 H new ATOM 0 HA ALA A 31 3.841 1.757 0.956 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.898 2.690 3.013 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.009 3.841 2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.250 4.073 2.100 1.00 0.00 H new ATOM 464 N CYS A 32 1.842 0.391 0.788 1.00 0.00 N ATOM 465 CA CYS A 32 0.676 -0.470 0.694 1.00 0.00 C ATOM 466 C CYS A 32 0.327 -0.963 2.100 1.00 0.00 C ATOM 467 O CYS A 32 1.216 -1.207 2.914 1.00 0.00 O ATOM 468 CB CYS A 32 0.907 -1.630 -0.276 1.00 0.00 C ATOM 469 SG CYS A 32 -0.448 -2.858 -0.341 1.00 0.00 S ATOM 0 H CYS A 32 2.726 -0.101 0.919 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.164 0.095 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.059 -1.224 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.828 -2.141 0.004 1.00 0.00 H new ATOM 474 N VAL A 33 -0.969 -1.093 2.342 1.00 0.00 N ATOM 475 CA VAL A 33 -1.447 -1.535 3.641 1.00 0.00 C ATOM 476 C VAL A 33 -2.322 -2.777 3.461 1.00 0.00 C ATOM 477 O VAL A 33 -3.166 -2.822 2.568 1.00 0.00 O ATOM 478 CB VAL A 33 -2.172 -0.389 4.349 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.715 -0.840 5.707 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.258 0.829 4.501 1.00 0.00 C ATOM 0 H VAL A 33 -1.703 -0.900 1.660 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.611 -1.817 4.281 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.019 -0.096 3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.226 -0.007 6.190 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.417 -1.662 5.564 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.890 -1.173 6.336 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.799 1.629 5.007 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.381 0.555 5.088 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.942 1.172 3.516 1.00 0.00 H new ATOM 490 N CYS A 34 -2.092 -3.754 4.326 1.00 0.00 N ATOM 491 CA CYS A 34 -2.849 -4.993 4.274 1.00 0.00 C ATOM 492 C CYS A 34 -4.016 -4.884 5.257 1.00 0.00 C ATOM 493 O CYS A 34 -3.977 -4.079 6.185 1.00 0.00 O ATOM 494 CB CYS A 34 -1.967 -6.208 4.568 1.00 0.00 C ATOM 495 SG CYS A 34 -2.431 -7.730 3.665 1.00 0.00 S ATOM 0 H CYS A 34 -1.392 -3.713 5.067 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.236 -5.143 3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.935 -5.958 4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.000 -6.413 5.638 1.00 0.00 H new ATOM 500 N HIS A 35 -5.027 -5.708 5.019 1.00 0.00 N ATOM 501 CA HIS A 35 -6.248 -5.638 5.803 1.00 0.00 C ATOM 502 C HIS A 35 -6.240 -6.739 6.866 1.00 0.00 C ATOM 503 O HIS A 35 -6.040 -6.464 8.047 1.00 0.00 O ATOM 504 CB HIS A 35 -7.479 -5.698 4.897 1.00 0.00 C ATOM 505 CG HIS A 35 -7.557 -4.574 3.891 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.537 -4.508 2.916 1.00 0.00 N ATOM 507 CD2 HIS A 35 -6.767 -3.476 3.718 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.335 -3.414 2.196 1.00 0.00 C ATOM 509 NE2 HIS A 35 -7.238 -2.777 2.694 1.00 0.00 N ATOM 0 H HIS A 35 -5.025 -6.427 4.295 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.297 -4.681 6.322 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.479 -6.649 4.364 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.375 -5.680 5.517 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.286 -5.185 2.776 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.904 -3.219 4.314 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.935 -3.085 1.360 1.00 0.00 H new ATOM 517 N SER A 36 -6.459 -7.962 6.405 1.00 0.00 N ATOM 518 CA SER A 36 -6.504 -9.103 7.305 1.00 0.00 C ATOM 519 C SER A 36 -6.714 -10.391 6.505 1.00 0.00 C ATOM 520 O SER A 36 -7.359 -10.378 5.459 1.00 0.00 O ATOM 521 CB SER A 36 -7.610 -8.939 8.348 1.00 0.00 C ATOM 522 OG SER A 36 -8.833 -8.497 7.764 1.00 0.00 O ATOM 0 H SER A 36 -6.607 -8.188 5.421 1.00 0.00 H new ATOM 0 HA SER A 36 -5.552 -9.161 7.832 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.773 -9.890 8.856 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.291 -8.224 9.106 1.00 0.00 H new ATOM 0 HG SER A 36 -9.515 -8.406 8.462 1.00 0.00 H new ATOM 528 N GLY A 37 -6.157 -11.473 7.031 1.00 0.00 N ATOM 529 CA GLY A 37 -6.301 -12.771 6.396 1.00 0.00 C ATOM 530 C GLY A 37 -5.201 -12.998 5.357 1.00 0.00 C ATOM 531 O GLY A 37 -5.409 -13.705 4.372 1.00 0.00 O ATOM 0 H GLY A 37 -5.606 -11.476 7.889 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.260 -13.556 7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.278 -12.839 5.917 1.00 0.00 H new ATOM 535 N TYR A 38 -4.054 -12.384 5.612 1.00 0.00 N ATOM 536 CA TYR A 38 -2.916 -12.525 4.720 1.00 0.00 C ATOM 537 C TYR A 38 -1.601 -12.513 5.504 1.00 0.00 C ATOM 538 O TYR A 38 -1.605 -12.382 6.727 1.00 0.00 O ATOM 539 CB TYR A 38 -2.953 -11.310 3.792 1.00 0.00 C ATOM 540 CG TYR A 38 -4.251 -11.179 2.992 1.00 0.00 C ATOM 541 CD1 TYR A 38 -4.456 -11.966 1.876 1.00 0.00 C ATOM 542 CD2 TYR A 38 -5.215 -10.273 3.384 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.677 -11.842 1.123 1.00 0.00 C ATOM 544 CE2 TYR A 38 -6.436 -10.150 2.631 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.606 -10.941 1.538 1.00 0.00 C ATOM 546 OH TYR A 38 -7.760 -10.824 0.826 1.00 0.00 O ATOM 0 H TYR A 38 -3.889 -11.788 6.423 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.970 -13.468 4.176 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.811 -10.407 4.386 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.115 -11.370 3.098 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.701 -12.674 1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -5.054 -9.656 4.256 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.851 -12.451 0.248 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.199 -9.446 2.927 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.422 -10.332 1.355 1.00 0.00 H new ATOM 556 N VAL A 39 -0.509 -12.651 4.767 1.00 0.00 N ATOM 557 CA VAL A 39 0.805 -12.726 5.383 1.00 0.00 C ATOM 558 C VAL A 39 1.799 -11.910 4.557 1.00 0.00 C ATOM 559 O VAL A 39 2.467 -11.022 5.082 1.00 0.00 O ATOM 560 CB VAL A 39 1.223 -14.190 5.547 1.00 0.00 C ATOM 561 CG1 VAL A 39 2.746 -14.322 5.598 1.00 0.00 C ATOM 562 CG2 VAL A 39 0.576 -14.809 6.786 1.00 0.00 C ATOM 0 H VAL A 39 -0.507 -12.713 3.749 1.00 0.00 H new ATOM 0 HA VAL A 39 0.783 -12.294 6.383 1.00 0.00 H new ATOM 0 HB VAL A 39 0.869 -14.740 4.675 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.017 -15.371 5.715 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.176 -13.937 4.673 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.133 -13.751 6.442 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.889 -15.849 6.879 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.886 -14.256 7.673 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.509 -14.764 6.691 1.00 0.00 H new ATOM 572 N GLY A 40 1.865 -12.239 3.274 1.00 0.00 N ATOM 573 CA GLY A 40 2.777 -11.555 2.373 1.00 0.00 C ATOM 574 C GLY A 40 2.612 -10.038 2.472 1.00 0.00 C ATOM 575 O GLY A 40 1.559 -9.550 2.879 1.00 0.00 O ATOM 0 H GLY A 40 1.302 -12.969 2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.804 -11.829 2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.592 -11.878 1.349 1.00 0.00 H new ATOM 579 N ALA A 41 3.669 -9.334 2.092 1.00 0.00 N ATOM 580 CA ALA A 41 3.661 -7.882 2.151 1.00 0.00 C ATOM 581 C ALA A 41 2.626 -7.342 1.163 1.00 0.00 C ATOM 582 O ALA A 41 1.899 -6.400 1.473 1.00 0.00 O ATOM 583 CB ALA A 41 5.068 -7.352 1.870 1.00 0.00 C ATOM 0 H ALA A 41 4.536 -9.742 1.742 1.00 0.00 H new ATOM 0 HA ALA A 41 3.377 -7.540 3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.062 -6.263 1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.760 -7.742 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.386 -7.673 0.878 1.00 0.00 H new ATOM 589 N ARG A 42 2.592 -7.962 -0.008 1.00 0.00 N ATOM 590 CA ARG A 42 1.654 -7.560 -1.041 1.00 0.00 C ATOM 591 C ARG A 42 0.285 -8.194 -0.790 1.00 0.00 C ATOM 592 O ARG A 42 -0.667 -7.936 -1.525 1.00 0.00 O ATOM 593 CB ARG A 42 2.152 -7.970 -2.428 1.00 0.00 C ATOM 594 CG ARG A 42 2.725 -6.769 -3.182 1.00 0.00 C ATOM 595 CD ARG A 42 4.037 -6.299 -2.549 1.00 0.00 C ATOM 596 NE ARG A 42 4.521 -5.080 -3.234 1.00 0.00 N ATOM 597 CZ ARG A 42 5.184 -5.086 -4.410 1.00 0.00 C ATOM 598 NH1 ARG A 42 5.461 -6.241 -4.983 1.00 0.00 N ATOM 599 NH2 ARG A 42 5.559 -3.926 -4.991 1.00 0.00 N ATOM 0 H ARG A 42 3.200 -8.740 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 42 1.567 -6.474 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.916 -8.741 -2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.332 -8.405 -2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.896 -7.037 -4.225 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.002 -5.953 -3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.886 -6.095 -1.489 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.787 -7.087 -2.618 1.00 0.00 H new ATOM 0 HE ARG A 42 4.343 -4.179 -2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.175 -7.113 -4.538 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.961 -6.262 -5.872 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.342 -3.037 -4.541 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.060 -3.939 -5.880 1.00 0.00 H new ATOM 609 N CYS A 43 0.229 -9.013 0.250 1.00 0.00 N ATOM 610 CA CYS A 43 -1.013 -9.673 0.618 1.00 0.00 C ATOM 611 C CYS A 43 -1.356 -10.691 -0.471 1.00 0.00 C ATOM 612 O CYS A 43 -2.523 -11.030 -0.663 1.00 0.00 O ATOM 613 CB CYS A 43 -2.144 -8.667 0.836 1.00 0.00 C ATOM 614 SG CYS A 43 -1.681 -7.191 1.815 1.00 0.00 S ATOM 0 H CYS A 43 1.024 -9.235 0.850 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.886 -10.189 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.513 -8.340 -0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.970 -9.173 1.336 1.00 0.00 H new ATOM 619 N GLU A 44 -0.319 -11.151 -1.155 1.00 0.00 N ATOM 620 CA GLU A 44 -0.490 -12.161 -2.185 1.00 0.00 C ATOM 621 C GLU A 44 -0.822 -13.514 -1.553 1.00 0.00 C ATOM 622 O GLU A 44 -1.680 -14.241 -2.049 1.00 0.00 O ATOM 623 CB GLU A 44 0.754 -12.260 -3.068 1.00 0.00 C ATOM 624 CG GLU A 44 0.553 -13.285 -4.187 1.00 0.00 C ATOM 625 CD GLU A 44 1.750 -13.297 -5.141 1.00 0.00 C ATOM 626 OE1 GLU A 44 2.904 -13.248 -4.568 1.00 0.00 O ATOM 627 OE2 GLU A 44 1.565 -13.350 -6.366 1.00 0.00 O ATOM 0 H GLU A 44 0.643 -10.843 -1.016 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.324 -11.865 -2.821 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.976 -11.284 -3.500 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.614 -12.543 -2.461 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.417 -14.277 -3.756 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.356 -13.050 -4.741 1.00 0.00 H new ATOM 634 N HIS A 45 -0.126 -13.809 -0.465 1.00 0.00 N ATOM 635 CA HIS A 45 -0.342 -15.057 0.247 1.00 0.00 C ATOM 636 C HIS A 45 -1.419 -14.859 1.316 1.00 0.00 C ATOM 637 O HIS A 45 -1.429 -13.846 2.012 1.00 0.00 O ATOM 638 CB HIS A 45 0.972 -15.589 0.821 1.00 0.00 C ATOM 639 CG HIS A 45 0.846 -16.935 1.497 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.181 -18.002 0.922 1.00 0.00 N ATOM 641 CD2 HIS A 45 1.310 -17.373 2.702 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.246 -19.032 1.753 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.946 -18.640 2.857 1.00 0.00 N ATOM 0 H HIS A 45 0.588 -13.205 -0.059 1.00 0.00 H new ATOM 0 HA HIS A 45 -0.703 -15.817 -0.446 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.704 -15.665 0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.361 -14.868 1.540 1.00 0.00 H new ATOM 0 HD2 HIS A 45 1.878 -16.788 3.410 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.180 -20.010 1.586 1.00 0.00 H new ATOM 0 HE2 HIS A 45 1.155 -19.224 3.667 1.00 0.00 H new ATOM 651 N ALA A 46 -2.301 -15.843 1.410 1.00 0.00 N ATOM 652 CA ALA A 46 -3.404 -15.772 2.354 1.00 0.00 C ATOM 653 C ALA A 46 -3.088 -16.648 3.567 1.00 0.00 C ATOM 654 O ALA A 46 -3.934 -17.417 4.020 1.00 0.00 O ATOM 655 CB ALA A 46 -4.701 -16.188 1.657 1.00 0.00 C ATOM 0 H ALA A 46 -2.275 -16.694 0.848 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.539 -14.751 2.710 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.528 -16.135 2.365 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.896 -15.517 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.604 -17.209 1.288 1.00 0.00 H new ATOM 661 N ASP A 47 -1.866 -16.504 4.059 1.00 0.00 N ATOM 662 CA ASP A 47 -1.417 -17.295 5.192 1.00 0.00 C ATOM 663 C ASP A 47 -1.446 -18.778 4.817 1.00 0.00 C ATOM 664 O ASP A 47 -2.093 -19.163 3.843 1.00 0.00 O ATOM 665 CB ASP A 47 -2.332 -17.095 6.401 1.00 0.00 C ATOM 666 CG ASP A 47 -1.761 -17.585 7.733 1.00 0.00 C ATOM 667 OD1 ASP A 47 -0.475 -17.675 7.775 1.00 0.00 O ATOM 668 OD2 ASP A 47 -2.508 -17.867 8.683 1.00 0.00 O ATOM 0 H ASP A 47 -1.173 -15.851 3.693 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.407 -16.974 5.448 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.563 -16.034 6.491 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -3.273 -17.612 6.215 1.00 0.00 H new