USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 324 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 22 THR OG1 : rot -31:sc= 0.339 USER MOD Set 1.2: A 25 THR OG1 : rot -66:sc= 2.25 USER MOD Set 1.3: A 27 CYS SG : rot -88:sc= 1.2 USER MOD Set 2.1: A 12 SER OG : rot -162:sc= 0.0189 USER MOD Set 2.2: A 15 GLN : amide:sc= -1.24 K(o=-1.2,f=-3.9) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 106:sc= 0.545 USER MOD Single : A 26 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0445) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 1.23 (180deg=0.988) USER MOD Single : A 32 SER OG : rot 75:sc= 0.624 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -1.69 K(o=-1.7,f=-0.23) USER MOD Single : A 39 ASN : amide:sc= 0.556 K(o=0.56,f=-6.6!) USER MOD Single : A 40 HIS : no HD1:sc= -0.0072 X(o=-0.0072,f=-0.0072) USER MOD Single : A 42 ASN : amide:sc= -0.0789 K(o=-0.079,f=-8.2!) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0.0011) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= 1.15 K(o=1.2,f=0) USER MOD Single : A 50 TYR OH : rot 165:sc=-0.000237 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 13.371 -2.119 -4.064 1.00 0.00 N ATOM 110 CA SER A 12 13.655 -2.200 -2.636 1.00 0.00 C ATOM 111 C SER A 12 12.664 -3.110 -1.903 1.00 0.00 C ATOM 112 O SER A 12 11.603 -3.428 -2.439 1.00 0.00 O ATOM 113 CB SER A 12 13.617 -0.777 -2.081 1.00 0.00 C ATOM 114 OG SER A 12 13.089 -0.697 -0.780 1.00 0.00 O ATOM 0 HA SER A 12 14.637 -2.646 -2.480 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.628 -0.368 -2.080 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.021 -0.152 -2.746 1.00 0.00 H new ATOM 0 HG SER A 12 12.818 0.226 -0.593 1.00 0.00 H new ATOM 120 N PRO A 13 13.000 -3.529 -0.675 1.00 0.00 N ATOM 121 CA PRO A 13 12.166 -4.396 0.145 1.00 0.00 C ATOM 122 C PRO A 13 10.865 -3.697 0.481 1.00 0.00 C ATOM 123 O PRO A 13 9.837 -4.318 0.745 1.00 0.00 O ATOM 124 CB PRO A 13 12.957 -4.573 1.441 1.00 0.00 C ATOM 125 CG PRO A 13 14.403 -4.281 1.050 1.00 0.00 C ATOM 126 CD PRO A 13 14.211 -3.167 0.030 1.00 0.00 C ATOM 0 HA PRO A 13 11.935 -5.334 -0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 13 12.609 -3.888 2.215 1.00 0.00 H new ATOM 0 HB3 PRO A 13 12.849 -5.583 1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.003 -3.961 1.902 1.00 0.00 H new ATOM 0 HG3 PRO A 13 14.898 -5.152 0.621 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.113 -2.196 0.516 1.00 0.00 H new ATOM 0 HD3 PRO A 13 15.061 -3.099 -0.649 1.00 0.00 H new ATOM 134 N GLU A 14 10.952 -2.374 0.461 1.00 0.00 N ATOM 135 CA GLU A 14 9.851 -1.482 0.700 1.00 0.00 C ATOM 136 C GLU A 14 9.166 -1.150 -0.605 1.00 0.00 C ATOM 137 O GLU A 14 7.948 -1.181 -0.692 1.00 0.00 O ATOM 138 CB GLU A 14 10.420 -0.193 1.278 1.00 0.00 C ATOM 139 CG GLU A 14 11.157 -0.513 2.574 1.00 0.00 C ATOM 140 CD GLU A 14 11.644 0.742 3.300 1.00 0.00 C ATOM 141 OE1 GLU A 14 11.042 1.819 3.085 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.622 0.614 4.071 1.00 0.00 O ATOM 0 H GLU A 14 11.827 -1.886 0.270 1.00 0.00 H new ATOM 0 HA GLU A 14 9.135 -1.946 1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.099 0.272 0.564 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.618 0.521 1.467 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.497 -1.076 3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.010 -1.155 2.353 1.00 0.00 H new ATOM 149 N GLN A 15 9.968 -0.831 -1.620 1.00 0.00 N ATOM 150 CA GLN A 15 9.479 -0.334 -2.892 1.00 0.00 C ATOM 151 C GLN A 15 8.773 -1.436 -3.670 1.00 0.00 C ATOM 152 O GLN A 15 8.040 -1.150 -4.613 1.00 0.00 O ATOM 153 CB GLN A 15 10.678 0.166 -3.697 1.00 0.00 C ATOM 154 CG GLN A 15 11.127 1.592 -3.343 1.00 0.00 C ATOM 155 CD GLN A 15 11.288 1.830 -1.857 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.393 1.853 -1.323 1.00 0.00 O ATOM 157 NE2 GLN A 15 10.165 2.011 -1.181 1.00 0.00 N ATOM 0 H GLN A 15 10.984 -0.913 -1.576 1.00 0.00 H new ATOM 0 HA GLN A 15 8.764 0.470 -2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.515 -0.515 -3.541 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.430 0.129 -4.758 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.075 1.798 -3.839 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.399 2.301 -3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.268 1.984 -1.666 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.196 2.178 -0.175 1.00 0.00 H new ATOM 166 N GLU A 16 8.981 -2.693 -3.284 1.00 0.00 N ATOM 167 CA GLU A 16 8.313 -3.788 -3.969 1.00 0.00 C ATOM 168 C GLU A 16 6.862 -3.848 -3.520 1.00 0.00 C ATOM 169 O GLU A 16 6.043 -4.520 -4.147 1.00 0.00 O ATOM 170 CB GLU A 16 9.041 -5.112 -3.716 1.00 0.00 C ATOM 171 CG GLU A 16 8.956 -5.503 -2.242 1.00 0.00 C ATOM 172 CD GLU A 16 9.476 -6.923 -2.020 1.00 0.00 C ATOM 173 OE1 GLU A 16 10.709 -7.076 -1.878 1.00 0.00 O ATOM 174 OE2 GLU A 16 8.634 -7.851 -1.991 1.00 0.00 O ATOM 0 H GLU A 16 9.593 -2.971 -2.517 1.00 0.00 H new ATOM 0 HA GLU A 16 8.336 -3.614 -5.045 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.602 -5.897 -4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 16 10.086 -5.021 -4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.536 -4.802 -1.642 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.922 -5.433 -1.903 1.00 0.00 H new ATOM 181 N ALA A 17 6.558 -3.139 -2.432 1.00 0.00 N ATOM 182 CA ALA A 17 5.190 -2.957 -2.001 1.00 0.00 C ATOM 183 C ALA A 17 4.774 -1.501 -2.173 1.00 0.00 C ATOM 184 O ALA A 17 3.773 -1.236 -2.830 1.00 0.00 O ATOM 185 CB ALA A 17 5.024 -3.456 -0.570 1.00 0.00 C ATOM 0 H ALA A 17 7.251 -2.684 -1.838 1.00 0.00 H new ATOM 0 HA ALA A 17 4.522 -3.551 -2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.991 -3.315 -0.253 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.277 -4.515 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.686 -2.895 0.090 1.00 0.00 H new ATOM 191 N ILE A 18 5.529 -0.563 -1.600 1.00 0.00 N ATOM 192 CA ILE A 18 5.229 0.858 -1.678 1.00 0.00 C ATOM 193 C ILE A 18 5.034 1.323 -3.097 1.00 0.00 C ATOM 194 O ILE A 18 4.013 1.929 -3.381 1.00 0.00 O ATOM 195 CB ILE A 18 6.342 1.682 -1.018 1.00 0.00 C ATOM 196 CG1 ILE A 18 6.031 1.697 0.468 1.00 0.00 C ATOM 197 CG2 ILE A 18 6.386 3.131 -1.523 1.00 0.00 C ATOM 198 CD1 ILE A 18 7.175 2.313 1.267 1.00 0.00 C ATOM 0 H ILE A 18 6.372 -0.775 -1.066 1.00 0.00 H new ATOM 0 HA ILE A 18 4.292 1.011 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 18 7.308 1.236 -1.253 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.116 2.262 0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.849 0.679 0.814 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.192 3.667 -1.022 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.561 3.136 -2.599 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.436 3.620 -1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.922 2.309 2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.083 1.732 1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.338 3.339 0.937 1.00 0.00 H new ATOM 210 N GLU A 19 5.975 1.069 -4.002 1.00 0.00 N ATOM 211 CA GLU A 19 5.831 1.657 -5.321 1.00 0.00 C ATOM 212 C GLU A 19 4.732 0.961 -6.114 1.00 0.00 C ATOM 213 O GLU A 19 4.191 1.528 -7.060 1.00 0.00 O ATOM 214 CB GLU A 19 7.166 1.658 -6.045 1.00 0.00 C ATOM 215 CG GLU A 19 8.222 2.281 -5.142 1.00 0.00 C ATOM 216 CD GLU A 19 9.395 2.820 -5.958 1.00 0.00 C ATOM 217 OE1 GLU A 19 10.044 2.009 -6.656 1.00 0.00 O ATOM 218 OE2 GLU A 19 9.637 4.045 -5.878 1.00 0.00 O ATOM 0 H GLU A 19 6.803 0.491 -3.856 1.00 0.00 H new ATOM 0 HA GLU A 19 5.521 2.697 -5.214 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.451 0.640 -6.310 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.088 2.220 -6.976 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.777 3.089 -4.561 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.581 1.537 -4.431 1.00 0.00 H new ATOM 225 N SER A 20 4.398 -0.271 -5.724 1.00 0.00 N ATOM 226 CA SER A 20 3.355 -1.028 -6.394 1.00 0.00 C ATOM 227 C SER A 20 2.009 -0.571 -5.859 1.00 0.00 C ATOM 228 O SER A 20 0.994 -0.607 -6.551 1.00 0.00 O ATOM 229 CB SER A 20 3.561 -2.514 -6.103 1.00 0.00 C ATOM 230 OG SER A 20 2.748 -3.291 -6.955 1.00 0.00 O ATOM 0 H SER A 20 4.839 -0.761 -4.946 1.00 0.00 H new ATOM 0 HA SER A 20 3.391 -0.867 -7.471 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.609 -2.779 -6.246 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.318 -2.726 -5.062 1.00 0.00 H new ATOM 0 HG SER A 20 2.887 -4.242 -6.763 1.00 0.00 H new ATOM 236 N PHE A 21 2.021 -0.135 -4.600 1.00 0.00 N ATOM 237 CA PHE A 21 0.843 0.241 -3.864 1.00 0.00 C ATOM 238 C PHE A 21 0.500 1.683 -4.161 1.00 0.00 C ATOM 239 O PHE A 21 -0.597 2.004 -4.611 1.00 0.00 O ATOM 240 CB PHE A 21 1.175 0.065 -2.392 1.00 0.00 C ATOM 241 CG PHE A 21 0.004 0.237 -1.475 1.00 0.00 C ATOM 242 CD1 PHE A 21 -0.340 1.508 -1.005 1.00 0.00 C ATOM 243 CD2 PHE A 21 -0.727 -0.889 -1.092 1.00 0.00 C ATOM 244 CE1 PHE A 21 -1.417 1.651 -0.120 1.00 0.00 C ATOM 245 CE2 PHE A 21 -1.807 -0.748 -0.211 1.00 0.00 C ATOM 246 CZ PHE A 21 -2.149 0.522 0.276 1.00 0.00 C ATOM 0 H PHE A 21 2.881 -0.035 -4.060 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.016 -0.370 -4.141 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.597 -0.929 -2.242 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.947 0.784 -2.116 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.221 2.375 -1.322 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.461 -1.864 -1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.683 2.628 0.256 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.375 -1.615 0.092 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.979 0.631 0.958 1.00 0.00 H new ATOM 256 N THR A 22 1.467 2.557 -3.901 1.00 0.00 N ATOM 257 CA THR A 22 1.362 3.977 -4.146 1.00 0.00 C ATOM 258 C THR A 22 1.041 4.292 -5.611 1.00 0.00 C ATOM 259 O THR A 22 0.436 5.326 -5.884 1.00 0.00 O ATOM 260 CB THR A 22 2.693 4.581 -3.701 1.00 0.00 C ATOM 261 OG1 THR A 22 2.536 5.943 -3.372 1.00 0.00 O ATOM 262 CG2 THR A 22 3.753 4.435 -4.788 1.00 0.00 C ATOM 0 H THR A 22 2.366 2.282 -3.504 1.00 0.00 H new ATOM 0 HA THR A 22 0.532 4.409 -3.586 1.00 0.00 H new ATOM 0 HB THR A 22 3.023 4.036 -2.817 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.821 6.331 -3.919 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.690 4.874 -4.444 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.906 3.378 -5.007 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.422 4.949 -5.691 1.00 0.00 H new ATOM 270 N SER A 23 1.425 3.428 -6.563 1.00 0.00 N ATOM 271 CA SER A 23 1.058 3.604 -7.955 1.00 0.00 C ATOM 272 C SER A 23 -0.335 3.048 -8.242 1.00 0.00 C ATOM 273 O SER A 23 -1.032 3.558 -9.118 1.00 0.00 O ATOM 274 CB SER A 23 2.085 2.860 -8.795 1.00 0.00 C ATOM 275 OG SER A 23 3.309 3.564 -8.821 1.00 0.00 O ATOM 0 H SER A 23 1.992 2.600 -6.381 1.00 0.00 H new ATOM 0 HA SER A 23 1.041 4.667 -8.195 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.242 1.861 -8.387 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.710 2.734 -9.811 1.00 0.00 H new ATOM 0 HG SER A 23 3.961 3.107 -8.250 1.00 0.00 H new ATOM 281 N LEU A 24 -0.747 2.010 -7.508 1.00 0.00 N ATOM 282 CA LEU A 24 -2.066 1.411 -7.657 1.00 0.00 C ATOM 283 C LEU A 24 -3.130 2.211 -6.899 1.00 0.00 C ATOM 284 O LEU A 24 -4.324 2.041 -7.142 1.00 0.00 O ATOM 285 CB LEU A 24 -1.965 -0.032 -7.150 1.00 0.00 C ATOM 286 CG LEU A 24 -3.278 -0.818 -7.225 1.00 0.00 C ATOM 287 CD1 LEU A 24 -3.809 -0.904 -8.654 1.00 0.00 C ATOM 288 CD2 LEU A 24 -3.010 -2.229 -6.700 1.00 0.00 C ATOM 0 H LEU A 24 -0.170 1.565 -6.794 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.378 1.420 -8.701 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.207 -0.557 -7.731 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.621 -0.019 -6.116 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.031 -0.305 -6.627 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.741 -1.469 -8.662 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.991 0.101 -9.036 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.075 -1.405 -9.285 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.929 -2.813 -6.741 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.248 -2.707 -7.315 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.662 -2.173 -5.669 1.00 0.00 H new ATOM 300 N THR A 25 -2.705 3.084 -5.982 1.00 0.00 N ATOM 301 CA THR A 25 -3.601 3.878 -5.148 1.00 0.00 C ATOM 302 C THR A 25 -3.388 5.362 -5.353 1.00 0.00 C ATOM 303 O THR A 25 -4.086 6.169 -4.745 1.00 0.00 O ATOM 304 CB THR A 25 -3.401 3.536 -3.671 1.00 0.00 C ATOM 305 OG1 THR A 25 -2.093 3.890 -3.293 1.00 0.00 O ATOM 306 CG2 THR A 25 -3.576 2.045 -3.411 1.00 0.00 C ATOM 0 H THR A 25 -1.717 3.259 -5.798 1.00 0.00 H new ATOM 0 HA THR A 25 -4.620 3.633 -5.446 1.00 0.00 H new ATOM 0 HB THR A 25 -4.147 4.085 -3.097 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.450 3.326 -3.771 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.426 1.841 -2.351 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.582 1.741 -3.701 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.845 1.486 -3.995 1.00 0.00 H new ATOM 314 N LYS A 26 -2.430 5.718 -6.213 1.00 0.00 N ATOM 315 CA LYS A 26 -2.263 7.082 -6.680 1.00 0.00 C ATOM 316 C LYS A 26 -1.917 8.045 -5.543 1.00 0.00 C ATOM 317 O LYS A 26 -1.927 9.259 -5.744 1.00 0.00 O ATOM 318 CB LYS A 26 -3.535 7.479 -7.440 1.00 0.00 C ATOM 319 CG LYS A 26 -4.087 6.318 -8.289 1.00 0.00 C ATOM 320 CD LYS A 26 -3.188 6.026 -9.492 1.00 0.00 C ATOM 321 CE LYS A 26 -3.676 4.777 -10.230 1.00 0.00 C ATOM 322 NZ LYS A 26 -4.984 5.005 -10.877 1.00 0.00 N ATOM 0 H LYS A 26 -1.752 5.062 -6.601 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.410 7.143 -7.356 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.296 7.802 -6.729 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.320 8.330 -8.086 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.173 5.424 -7.672 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.091 6.564 -8.635 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.187 6.880 -10.170 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.160 5.882 -9.160 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.942 4.488 -10.983 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.756 3.947 -9.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.229 4.182 -11.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.713 5.139 -10.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.932 5.854 -11.475 1.00 0.00 H new ATOM 336 N CYS A 27 -1.612 7.517 -4.353 1.00 0.00 N ATOM 337 CA CYS A 27 -1.250 8.319 -3.196 1.00 0.00 C ATOM 338 C CYS A 27 0.259 8.566 -3.153 1.00 0.00 C ATOM 339 O CYS A 27 0.982 8.231 -4.093 1.00 0.00 O ATOM 340 CB CYS A 27 -1.752 7.635 -1.921 1.00 0.00 C ATOM 341 SG CYS A 27 -0.814 6.121 -1.596 1.00 0.00 S ATOM 0 H CYS A 27 -1.612 6.513 -4.172 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.728 9.296 -3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.657 8.316 -1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.811 7.398 -2.022 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.379 5.121 -2.206 1.00 0.00 H new ATOM 347 N ASP A 28 0.737 9.157 -2.057 1.00 0.00 N ATOM 348 CA ASP A 28 2.152 9.431 -1.862 1.00 0.00 C ATOM 349 C ASP A 28 2.832 8.205 -1.237 1.00 0.00 C ATOM 350 O ASP A 28 2.207 7.518 -0.426 1.00 0.00 O ATOM 351 CB ASP A 28 2.289 10.679 -0.988 1.00 0.00 C ATOM 352 CG ASP A 28 3.745 11.069 -0.759 1.00 0.00 C ATOM 353 OD1 ASP A 28 4.342 10.516 0.189 1.00 0.00 O ATOM 354 OD2 ASP A 28 4.249 11.915 -1.532 1.00 0.00 O ATOM 0 H ASP A 28 0.148 9.458 -1.280 1.00 0.00 H new ATOM 0 HA ASP A 28 2.648 9.624 -2.813 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.763 11.509 -1.459 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.807 10.501 -0.026 1.00 0.00 H new ATOM 359 N PRO A 29 4.094 7.908 -1.583 1.00 0.00 N ATOM 360 CA PRO A 29 4.808 6.740 -1.085 1.00 0.00 C ATOM 361 C PRO A 29 4.859 6.650 0.442 1.00 0.00 C ATOM 362 O PRO A 29 5.033 5.560 0.986 1.00 0.00 O ATOM 363 CB PRO A 29 6.219 6.861 -1.665 1.00 0.00 C ATOM 364 CG PRO A 29 6.003 7.668 -2.943 1.00 0.00 C ATOM 365 CD PRO A 29 4.915 8.648 -2.524 1.00 0.00 C ATOM 0 HA PRO A 29 4.293 5.830 -1.392 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.895 7.369 -0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.653 5.884 -1.875 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.912 8.180 -3.260 1.00 0.00 H new ATOM 0 HG3 PRO A 29 5.686 7.038 -3.774 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.341 9.539 -2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.331 8.982 -3.382 1.00 0.00 H new ATOM 373 N LYS A 30 4.710 7.780 1.144 1.00 0.00 N ATOM 374 CA LYS A 30 4.759 7.805 2.602 1.00 0.00 C ATOM 375 C LYS A 30 3.407 7.452 3.202 1.00 0.00 C ATOM 376 O LYS A 30 3.307 7.201 4.400 1.00 0.00 O ATOM 377 CB LYS A 30 5.220 9.186 3.068 1.00 0.00 C ATOM 378 CG LYS A 30 6.563 9.498 2.407 1.00 0.00 C ATOM 379 CD LYS A 30 7.230 10.731 3.017 1.00 0.00 C ATOM 380 CE LYS A 30 6.330 11.959 2.891 1.00 0.00 C ATOM 381 NZ LYS A 30 6.063 12.297 1.480 1.00 0.00 N ATOM 0 H LYS A 30 4.554 8.693 0.717 1.00 0.00 H new ATOM 0 HA LYS A 30 5.471 7.055 2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.482 9.942 2.801 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.318 9.206 4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.226 8.639 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.413 9.658 1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.453 10.546 4.068 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.180 10.919 2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.387 11.774 3.406 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.801 12.808 3.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.610 13.232 1.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.959 12.315 0.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.431 11.582 1.065 1.00 0.00 H new ATOM 395 N VAL A 31 2.367 7.436 2.370 1.00 0.00 N ATOM 396 CA VAL A 31 1.038 7.003 2.795 1.00 0.00 C ATOM 397 C VAL A 31 0.947 5.490 2.643 1.00 0.00 C ATOM 398 O VAL A 31 0.356 4.823 3.491 1.00 0.00 O ATOM 399 CB VAL A 31 -0.052 7.715 1.984 1.00 0.00 C ATOM 400 CG1 VAL A 31 -1.436 7.301 2.484 1.00 0.00 C ATOM 401 CG2 VAL A 31 0.081 9.229 2.139 1.00 0.00 C ATOM 0 H VAL A 31 2.421 7.720 1.392 1.00 0.00 H new ATOM 0 HA VAL A 31 0.880 7.268 3.840 1.00 0.00 H new ATOM 0 HB VAL A 31 0.066 7.435 0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.202 7.813 1.901 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.555 6.223 2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.539 7.571 3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.698 9.724 1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.023 9.498 3.190 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.059 9.547 1.779 1.00 0.00 H new ATOM 411 N SER A 32 1.529 4.932 1.576 1.00 0.00 N ATOM 412 CA SER A 32 1.582 3.487 1.427 1.00 0.00 C ATOM 413 C SER A 32 2.292 2.900 2.640 1.00 0.00 C ATOM 414 O SER A 32 1.822 1.940 3.243 1.00 0.00 O ATOM 415 CB SER A 32 2.347 3.122 0.155 1.00 0.00 C ATOM 416 OG SER A 32 2.498 1.722 0.106 1.00 0.00 O ATOM 0 H SER A 32 1.962 5.457 0.816 1.00 0.00 H new ATOM 0 HA SER A 32 0.571 3.085 1.355 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.809 3.475 -0.724 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.323 3.608 0.148 1.00 0.00 H new ATOM 0 HG SER A 32 1.646 1.310 -0.149 1.00 0.00 H new ATOM 422 N ARG A 33 3.430 3.496 2.995 1.00 0.00 N ATOM 423 CA ARG A 33 4.245 3.127 4.145 1.00 0.00 C ATOM 424 C ARG A 33 3.441 3.101 5.437 1.00 0.00 C ATOM 425 O ARG A 33 3.841 2.411 6.362 1.00 0.00 O ATOM 426 CB ARG A 33 5.368 4.168 4.202 1.00 0.00 C ATOM 427 CG ARG A 33 6.232 4.058 5.453 1.00 0.00 C ATOM 428 CD ARG A 33 7.417 5.013 5.345 1.00 0.00 C ATOM 429 NE ARG A 33 8.270 4.945 6.540 1.00 0.00 N ATOM 430 CZ ARG A 33 8.071 5.658 7.650 1.00 0.00 C ATOM 431 NH1 ARG A 33 7.048 6.506 7.748 1.00 0.00 N ATOM 432 NH2 ARG A 33 8.902 5.526 8.681 1.00 0.00 N ATOM 0 H ARG A 33 3.821 4.277 2.468 1.00 0.00 H new ATOM 0 HA ARG A 33 4.637 2.116 4.038 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.001 4.058 3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.931 5.166 4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.641 4.296 6.337 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.587 3.034 5.573 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.006 4.767 4.461 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.054 6.032 5.212 1.00 0.00 H new ATOM 0 HE ARG A 33 9.068 4.310 6.519 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.402 6.618 6.967 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.911 7.043 8.604 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.690 4.881 8.622 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.751 6.070 9.530 1.00 0.00 H new ATOM 446 N LYS A 34 2.322 3.819 5.551 1.00 0.00 N ATOM 447 CA LYS A 34 1.558 3.796 6.794 1.00 0.00 C ATOM 448 C LYS A 34 0.351 2.862 6.716 1.00 0.00 C ATOM 449 O LYS A 34 -0.263 2.584 7.744 1.00 0.00 O ATOM 450 CB LYS A 34 1.134 5.217 7.169 1.00 0.00 C ATOM 451 CG LYS A 34 2.365 6.070 7.479 1.00 0.00 C ATOM 452 CD LYS A 34 1.967 7.491 7.875 1.00 0.00 C ATOM 453 CE LYS A 34 1.241 8.199 6.732 1.00 0.00 C ATOM 454 NZ LYS A 34 0.903 9.585 7.105 1.00 0.00 N ATOM 0 H LYS A 34 1.934 4.410 4.816 1.00 0.00 H new ATOM 0 HA LYS A 34 2.205 3.399 7.577 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.569 5.664 6.351 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.473 5.191 8.035 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.935 5.611 8.287 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.018 6.102 6.607 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.324 7.460 8.754 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.857 8.057 8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.870 8.200 5.841 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.332 7.654 6.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.411 10.047 6.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.285 9.579 7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.775 10.108 7.323 1.00 0.00 H new ATOM 468 N TYR A 35 0.007 2.378 5.520 1.00 0.00 N ATOM 469 CA TYR A 35 -1.008 1.344 5.355 1.00 0.00 C ATOM 470 C TYR A 35 -0.342 -0.006 5.117 1.00 0.00 C ATOM 471 O TYR A 35 -1.019 -1.027 5.094 1.00 0.00 O ATOM 472 CB TYR A 35 -1.959 1.711 4.218 1.00 0.00 C ATOM 473 CG TYR A 35 -3.013 2.721 4.607 1.00 0.00 C ATOM 474 CD1 TYR A 35 -2.699 4.088 4.672 1.00 0.00 C ATOM 475 CD2 TYR A 35 -4.313 2.287 4.903 1.00 0.00 C ATOM 476 CE1 TYR A 35 -3.684 5.020 5.022 1.00 0.00 C ATOM 477 CE2 TYR A 35 -5.307 3.213 5.251 1.00 0.00 C ATOM 478 CZ TYR A 35 -4.992 4.586 5.312 1.00 0.00 C ATOM 479 OH TYR A 35 -5.943 5.499 5.653 1.00 0.00 O ATOM 0 H TYR A 35 0.424 2.693 4.644 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.599 1.270 6.268 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.379 2.108 3.385 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.450 0.806 3.861 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.696 4.421 4.452 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.550 1.234 4.863 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -3.441 6.071 5.069 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.309 2.876 5.471 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.792 5.040 5.821 1.00 0.00 H new ATOM 489 N LEU A 36 0.980 -0.012 4.947 1.00 0.00 N ATOM 490 CA LEU A 36 1.773 -1.229 4.900 1.00 0.00 C ATOM 491 C LEU A 36 2.161 -1.619 6.324 1.00 0.00 C ATOM 492 O LEU A 36 2.108 -2.795 6.671 1.00 0.00 O ATOM 493 CB LEU A 36 3.002 -0.986 4.015 1.00 0.00 C ATOM 494 CG LEU A 36 2.789 -1.449 2.565 1.00 0.00 C ATOM 495 CD1 LEU A 36 1.452 -1.028 1.967 1.00 0.00 C ATOM 496 CD2 LEU A 36 3.894 -0.881 1.684 1.00 0.00 C ATOM 0 H LEU A 36 1.531 0.839 4.837 1.00 0.00 H new ATOM 0 HA LEU A 36 1.205 -2.053 4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.245 0.077 4.021 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.859 -1.511 4.438 1.00 0.00 H new ATOM 0 HG LEU A 36 2.804 -2.538 2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.380 -1.394 0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.640 -1.448 2.560 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.378 0.060 1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.744 -1.209 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.869 0.208 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.861 -1.235 2.040 1.00 0.00 H new ATOM 508 N GLN A 37 2.549 -0.649 7.157 1.00 0.00 N ATOM 509 CA GLN A 37 2.904 -0.927 8.545 1.00 0.00 C ATOM 510 C GLN A 37 1.716 -1.438 9.367 1.00 0.00 C ATOM 511 O GLN A 37 1.894 -1.898 10.495 1.00 0.00 O ATOM 512 CB GLN A 37 3.485 0.331 9.169 1.00 0.00 C ATOM 513 CG GLN A 37 4.804 0.584 8.450 1.00 0.00 C ATOM 514 CD GLN A 37 5.557 1.746 9.057 1.00 0.00 C ATOM 515 OE1 GLN A 37 5.675 1.869 10.270 1.00 0.00 O ATOM 516 NE2 GLN A 37 6.078 2.613 8.205 1.00 0.00 N ATOM 0 H GLN A 37 2.624 0.333 6.892 1.00 0.00 H new ATOM 0 HA GLN A 37 3.646 -1.726 8.550 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.807 1.176 9.049 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.643 0.199 10.239 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.421 -0.313 8.495 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.611 0.786 7.396 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.958 2.476 7.201 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.599 3.418 8.552 1.00 0.00 H new ATOM 525 N ARG A 38 0.503 -1.362 8.807 1.00 0.00 N ATOM 526 CA ARG A 38 -0.719 -1.830 9.454 1.00 0.00 C ATOM 527 C ARG A 38 -0.831 -3.350 9.397 1.00 0.00 C ATOM 528 O ARG A 38 -1.541 -3.952 10.199 1.00 0.00 O ATOM 529 CB ARG A 38 -1.909 -1.234 8.699 1.00 0.00 C ATOM 530 CG ARG A 38 -2.039 0.272 8.924 1.00 0.00 C ATOM 531 CD ARG A 38 -2.953 0.570 10.107 1.00 0.00 C ATOM 532 NE ARG A 38 -4.313 0.089 9.838 1.00 0.00 N ATOM 533 CZ ARG A 38 -5.225 -0.181 10.773 1.00 0.00 C ATOM 534 NH1 ARG A 38 -4.958 0.020 12.062 1.00 0.00 N ATOM 535 NH2 ARG A 38 -6.413 -0.657 10.416 1.00 0.00 N ATOM 0 H ARG A 38 0.345 -0.968 7.880 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.704 -1.522 10.500 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.797 -1.432 7.633 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.826 -1.728 9.021 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.054 0.703 9.103 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.435 0.745 8.025 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.563 0.092 11.005 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.971 1.643 10.299 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.581 -0.049 8.864 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.048 0.384 12.344 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.664 -0.190 12.768 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.624 -0.814 9.431 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.114 -0.865 11.127 1.00 0.00 H new ATOM 549 N ASN A 39 -0.125 -3.955 8.443 1.00 0.00 N ATOM 550 CA ASN A 39 -0.257 -5.372 8.132 1.00 0.00 C ATOM 551 C ASN A 39 1.077 -6.008 7.730 1.00 0.00 C ATOM 552 O ASN A 39 1.111 -6.886 6.869 1.00 0.00 O ATOM 553 CB ASN A 39 -1.300 -5.517 7.022 1.00 0.00 C ATOM 554 CG ASN A 39 -1.027 -4.506 5.923 1.00 0.00 C ATOM 555 OD1 ASN A 39 -0.114 -4.678 5.125 1.00 0.00 O ATOM 556 ND2 ASN A 39 -1.820 -3.442 5.884 1.00 0.00 N ATOM 0 H ASN A 39 0.559 -3.470 7.862 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.580 -5.906 9.026 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -1.272 -6.527 6.614 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -2.300 -5.365 7.428 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.680 -2.728 5.169 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.569 -3.339 6.569 1.00 0.00 H new ATOM 563 N HIS A 40 2.178 -5.572 8.350 1.00 0.00 N ATOM 564 CA HIS A 40 3.499 -6.142 8.100 1.00 0.00 C ATOM 565 C HIS A 40 3.913 -6.064 6.624 1.00 0.00 C ATOM 566 O HIS A 40 4.565 -6.972 6.111 1.00 0.00 O ATOM 567 CB HIS A 40 3.558 -7.583 8.611 1.00 0.00 C ATOM 568 CG HIS A 40 2.848 -7.802 9.918 1.00 0.00 C ATOM 569 ND1 HIS A 40 3.100 -7.125 11.114 1.00 0.00 N ATOM 570 CD2 HIS A 40 1.844 -8.704 10.109 1.00 0.00 C ATOM 571 CE1 HIS A 40 2.236 -7.647 12.000 1.00 0.00 C ATOM 572 NE2 HIS A 40 1.470 -8.593 11.427 1.00 0.00 N ATOM 0 H HIS A 40 2.176 -4.817 9.036 1.00 0.00 H new ATOM 0 HA HIS A 40 4.219 -5.537 8.651 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.123 -8.242 7.859 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.602 -7.874 8.724 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.426 -9.373 9.371 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.166 -7.347 13.035 1.00 0.00 H new ATOM 0 HE2 HIS A 40 0.739 -9.134 11.890 1.00 0.00 H new ATOM 580 N TRP A 41 3.532 -4.976 5.952 1.00 0.00 N ATOM 581 CA TRP A 41 3.838 -4.737 4.553 1.00 0.00 C ATOM 582 C TRP A 41 3.267 -5.815 3.635 1.00 0.00 C ATOM 583 O TRP A 41 3.956 -6.319 2.747 1.00 0.00 O ATOM 584 CB TRP A 41 5.337 -4.495 4.354 1.00 0.00 C ATOM 585 CG TRP A 41 5.883 -3.291 5.047 1.00 0.00 C ATOM 586 CD1 TRP A 41 5.793 -3.020 6.368 1.00 0.00 C ATOM 587 CD2 TRP A 41 6.601 -2.166 4.459 1.00 0.00 C ATOM 588 NE1 TRP A 41 6.413 -1.821 6.633 1.00 0.00 N ATOM 589 CE2 TRP A 41 6.906 -1.233 5.487 1.00 0.00 C ATOM 590 CE3 TRP A 41 7.001 -1.828 3.154 1.00 0.00 C ATOM 591 CZ2 TRP A 41 7.569 -0.027 5.235 1.00 0.00 C ATOM 592 CZ3 TRP A 41 7.629 -0.610 2.886 1.00 0.00 C ATOM 593 CH2 TRP A 41 7.943 0.277 3.920 1.00 0.00 C ATOM 0 H TRP A 41 2.991 -4.225 6.380 1.00 0.00 H new ATOM 0 HA TRP A 41 3.331 -3.820 4.254 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.880 -5.373 4.703 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.535 -4.401 3.286 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.309 -3.648 7.102 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.498 -1.416 7.565 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.820 -2.521 2.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.789 0.658 6.041 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.875 -0.350 1.867 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.472 1.194 3.705 1.00 0.00 H new ATOM 604 N ASN A 42 1.998 -6.176 3.853 1.00 0.00 N ATOM 605 CA ASN A 42 1.291 -7.118 3.005 1.00 0.00 C ATOM 606 C ASN A 42 0.440 -6.310 2.036 1.00 0.00 C ATOM 607 O ASN A 42 -0.531 -5.676 2.445 1.00 0.00 O ATOM 608 CB ASN A 42 0.410 -8.023 3.859 1.00 0.00 C ATOM 609 CG ASN A 42 -0.161 -9.157 3.018 1.00 0.00 C ATOM 610 OD1 ASN A 42 -0.963 -8.920 2.121 1.00 0.00 O ATOM 611 ND2 ASN A 42 0.249 -10.388 3.304 1.00 0.00 N ATOM 0 H ASN A 42 1.438 -5.817 4.627 1.00 0.00 H new ATOM 0 HA ASN A 42 1.991 -7.750 2.458 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.991 -8.432 4.685 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.402 -7.442 4.297 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.105 -11.181 2.769 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.918 -10.540 4.059 1.00 0.00 H new ATOM 618 N ILE A 43 0.787 -6.322 0.753 1.00 0.00 N ATOM 619 CA ILE A 43 0.134 -5.432 -0.189 1.00 0.00 C ATOM 620 C ILE A 43 -1.340 -5.787 -0.391 1.00 0.00 C ATOM 621 O ILE A 43 -2.105 -4.962 -0.882 1.00 0.00 O ATOM 622 CB ILE A 43 0.921 -5.433 -1.506 1.00 0.00 C ATOM 623 CG1 ILE A 43 0.715 -4.099 -2.228 1.00 0.00 C ATOM 624 CG2 ILE A 43 0.490 -6.611 -2.379 1.00 0.00 C ATOM 625 CD1 ILE A 43 1.519 -4.021 -3.525 1.00 0.00 C ATOM 0 H ILE A 43 1.503 -6.927 0.351 1.00 0.00 H new ATOM 0 HA ILE A 43 0.135 -4.421 0.219 1.00 0.00 H new ATOM 0 HB ILE A 43 1.984 -5.549 -1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.344 -3.966 -2.449 1.00 0.00 H new ATOM 0 HG13 ILE A 43 1.008 -3.281 -1.570 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.056 -6.600 -3.310 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.680 -7.545 -1.850 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.574 -6.530 -2.600 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.343 -3.058 -4.005 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.581 -4.127 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.207 -4.822 -4.195 1.00 0.00 H new ATOM 637 N ASN A 44 -1.767 -6.999 -0.024 1.00 0.00 N ATOM 638 CA ASN A 44 -3.142 -7.418 -0.252 1.00 0.00 C ATOM 639 C ASN A 44 -3.995 -6.966 0.921 1.00 0.00 C ATOM 640 O ASN A 44 -5.100 -6.447 0.750 1.00 0.00 O ATOM 641 CB ASN A 44 -3.192 -8.939 -0.407 1.00 0.00 C ATOM 642 CG ASN A 44 -4.631 -9.424 -0.463 1.00 0.00 C ATOM 643 OD1 ASN A 44 -5.109 -10.085 0.453 1.00 0.00 O ATOM 644 ND2 ASN A 44 -5.331 -9.096 -1.542 1.00 0.00 N ATOM 0 H ASN A 44 -1.180 -7.699 0.429 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.529 -6.967 -1.166 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.667 -9.235 -1.315 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.675 -9.412 0.428 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.302 -9.395 -1.630 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.898 -8.545 -2.283 1.00 0.00 H new ATOM 651 N TYR A 45 -3.463 -7.167 2.124 1.00 0.00 N ATOM 652 CA TYR A 45 -4.110 -6.758 3.355 1.00 0.00 C ATOM 653 C TYR A 45 -4.176 -5.236 3.415 1.00 0.00 C ATOM 654 O TYR A 45 -5.167 -4.664 3.866 1.00 0.00 O ATOM 655 CB TYR A 45 -3.252 -7.253 4.516 1.00 0.00 C ATOM 656 CG TYR A 45 -3.039 -8.751 4.634 1.00 0.00 C ATOM 657 CD1 TYR A 45 -3.676 -9.655 3.770 1.00 0.00 C ATOM 658 CD2 TYR A 45 -2.174 -9.231 5.628 1.00 0.00 C ATOM 659 CE1 TYR A 45 -3.424 -11.030 3.881 1.00 0.00 C ATOM 660 CE2 TYR A 45 -1.921 -10.605 5.752 1.00 0.00 C ATOM 661 CZ TYR A 45 -2.546 -11.513 4.872 1.00 0.00 C ATOM 662 OH TYR A 45 -2.304 -12.850 4.978 1.00 0.00 O ATOM 0 H TYR A 45 -2.562 -7.623 2.267 1.00 0.00 H new ATOM 0 HA TYR A 45 -5.119 -7.167 3.406 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.274 -6.778 4.439 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.705 -6.902 5.444 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.361 -9.291 3.019 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -1.698 -8.536 6.304 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.905 -11.721 3.205 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.251 -10.966 6.518 1.00 0.00 H new ATOM 0 HH TYR A 45 -1.675 -13.011 5.712 1.00 0.00 H new ATOM 672 N ALA A 46 -3.107 -4.586 2.949 1.00 0.00 N ATOM 673 CA ALA A 46 -3.001 -3.143 2.931 1.00 0.00 C ATOM 674 C ALA A 46 -3.953 -2.513 1.921 1.00 0.00 C ATOM 675 O ALA A 46 -4.415 -1.395 2.135 1.00 0.00 O ATOM 676 CB ALA A 46 -1.559 -2.789 2.591 1.00 0.00 C ATOM 0 H ALA A 46 -2.287 -5.061 2.572 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.280 -2.750 3.909 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.446 -1.705 2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.894 -3.208 3.346 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.304 -3.200 1.614 1.00 0.00 H new ATOM 682 N LEU A 47 -4.255 -3.210 0.823 1.00 0.00 N ATOM 683 CA LEU A 47 -5.179 -2.666 -0.162 1.00 0.00 C ATOM 684 C LEU A 47 -6.603 -2.708 0.387 1.00 0.00 C ATOM 685 O LEU A 47 -7.412 -1.844 0.056 1.00 0.00 O ATOM 686 CB LEU A 47 -5.072 -3.435 -1.481 1.00 0.00 C ATOM 687 CG LEU A 47 -3.877 -2.975 -2.320 1.00 0.00 C ATOM 688 CD1 LEU A 47 -3.692 -3.937 -3.488 1.00 0.00 C ATOM 689 CD2 LEU A 47 -4.104 -1.571 -2.879 1.00 0.00 C ATOM 0 H LEU A 47 -3.880 -4.132 0.600 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.917 -1.627 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.979 -4.501 -1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -5.990 -3.301 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.994 -2.961 -1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.843 -3.617 -4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.508 -4.941 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.593 -3.941 -4.102 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.239 -1.271 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.993 -1.570 -3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.242 -0.870 -2.056 1.00 0.00 H new ATOM 701 N ASN A 48 -6.916 -3.698 1.223 1.00 0.00 N ATOM 702 CA ASN A 48 -8.229 -3.771 1.840 1.00 0.00 C ATOM 703 C ASN A 48 -8.343 -2.721 2.947 1.00 0.00 C ATOM 704 O ASN A 48 -9.407 -2.137 3.126 1.00 0.00 O ATOM 705 CB ASN A 48 -8.462 -5.182 2.383 1.00 0.00 C ATOM 706 CG ASN A 48 -8.856 -6.154 1.278 1.00 0.00 C ATOM 707 OD1 ASN A 48 -10.039 -6.411 1.069 1.00 0.00 O ATOM 708 ND2 ASN A 48 -7.883 -6.702 0.559 1.00 0.00 N ATOM 0 H ASN A 48 -6.280 -4.452 1.483 1.00 0.00 H new ATOM 0 HA ASN A 48 -8.998 -3.560 1.097 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -7.556 -5.537 2.874 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -9.245 -5.156 3.141 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -8.109 -7.356 -0.191 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -6.910 -6.469 0.756 1.00 0.00 H new ATOM 715 N ASP A 49 -7.259 -2.476 3.687 1.00 0.00 N ATOM 716 CA ASP A 49 -7.276 -1.509 4.778 1.00 0.00 C ATOM 717 C ASP A 49 -7.410 -0.086 4.234 1.00 0.00 C ATOM 718 O ASP A 49 -8.187 0.708 4.751 1.00 0.00 O ATOM 719 CB ASP A 49 -6.000 -1.684 5.599 1.00 0.00 C ATOM 720 CG ASP A 49 -6.044 -0.898 6.904 1.00 0.00 C ATOM 721 OD1 ASP A 49 -6.980 -1.146 7.697 1.00 0.00 O ATOM 722 OD2 ASP A 49 -5.146 -0.054 7.105 1.00 0.00 O ATOM 0 H ASP A 49 -6.360 -2.936 3.547 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.139 -1.682 5.421 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.853 -2.742 5.818 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.143 -1.359 5.009 1.00 0.00 H new ATOM 727 N TYR A 50 -6.661 0.250 3.186 1.00 0.00 N ATOM 728 CA TYR A 50 -6.717 1.572 2.586 1.00 0.00 C ATOM 729 C TYR A 50 -8.051 1.811 1.881 1.00 0.00 C ATOM 730 O TYR A 50 -8.577 2.921 1.918 1.00 0.00 O ATOM 731 CB TYR A 50 -5.536 1.675 1.622 1.00 0.00 C ATOM 732 CG TYR A 50 -5.393 2.999 0.909 1.00 0.00 C ATOM 733 CD1 TYR A 50 -6.207 3.265 -0.200 1.00 0.00 C ATOM 734 CD2 TYR A 50 -4.453 3.946 1.337 1.00 0.00 C ATOM 735 CE1 TYR A 50 -6.101 4.486 -0.875 1.00 0.00 C ATOM 736 CE2 TYR A 50 -4.329 5.170 0.657 1.00 0.00 C ATOM 737 CZ TYR A 50 -5.161 5.447 -0.448 1.00 0.00 C ATOM 738 OH TYR A 50 -5.062 6.640 -1.100 1.00 0.00 O ATOM 0 H TYR A 50 -6.003 -0.385 2.734 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.647 2.345 3.351 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.618 1.480 2.177 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -5.630 0.888 0.874 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.919 2.525 -0.535 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.824 3.735 2.189 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -6.738 4.692 -1.722 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.598 5.897 0.980 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.553 7.272 -0.550 1.00 0.00 H new ATOM 748 N TYR A 51 -8.613 0.782 1.245 1.00 0.00 N ATOM 749 CA TYR A 51 -9.934 0.891 0.639 1.00 0.00 C ATOM 750 C TYR A 51 -11.016 0.869 1.719 1.00 0.00 C ATOM 751 O TYR A 51 -12.188 1.099 1.422 1.00 0.00 O ATOM 752 CB TYR A 51 -10.144 -0.224 -0.390 1.00 0.00 C ATOM 753 CG TYR A 51 -9.239 -0.168 -1.607 1.00 0.00 C ATOM 754 CD1 TYR A 51 -8.570 1.017 -1.957 1.00 0.00 C ATOM 755 CD2 TYR A 51 -9.072 -1.317 -2.395 1.00 0.00 C ATOM 756 CE1 TYR A 51 -7.742 1.055 -3.088 1.00 0.00 C ATOM 757 CE2 TYR A 51 -8.245 -1.290 -3.526 1.00 0.00 C ATOM 758 CZ TYR A 51 -7.576 -0.101 -3.879 1.00 0.00 C ATOM 759 OH TYR A 51 -6.774 -0.066 -4.980 1.00 0.00 O ATOM 0 H TYR A 51 -8.173 -0.132 1.138 1.00 0.00 H new ATOM 0 HA TYR A 51 -10.006 1.844 0.114 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -9.999 -1.184 0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -11.180 -0.193 -0.727 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.694 1.903 -1.352 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -9.585 -2.229 -2.128 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -7.232 1.969 -3.353 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.121 -2.179 -4.126 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.770 -0.947 -5.410 1.00 0.00 H new ATOM 769 N ASP A 52 -10.631 0.597 2.971 1.00 0.00 N ATOM 770 CA ASP A 52 -11.557 0.655 4.096 1.00 0.00 C ATOM 771 C ASP A 52 -11.537 2.035 4.757 1.00 0.00 C ATOM 772 O ASP A 52 -12.396 2.339 5.585 1.00 0.00 O ATOM 773 CB ASP A 52 -11.194 -0.444 5.095 1.00 0.00 C ATOM 774 CG ASP A 52 -12.178 -0.511 6.257 1.00 0.00 C ATOM 775 OD1 ASP A 52 -13.357 -0.844 6.004 1.00 0.00 O ATOM 776 OD2 ASP A 52 -11.735 -0.229 7.395 1.00 0.00 O ATOM 0 H ASP A 52 -9.679 0.334 3.226 1.00 0.00 H new ATOM 0 HA ASP A 52 -12.573 0.491 3.736 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -11.173 -1.406 4.583 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.190 -0.266 5.481 1.00 0.00 H new