USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 300 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 ASN : amide:sc= 0.149 X(o=0.15,f=0) USER MOD Set 2.1: A 8 THR OG1 : rot -84:sc= 0.976 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.19 K(o=-0.19,f=-1.2) USER MOD Single : A 12 SER OG : rot 180:sc= -1.62! USER MOD Single : A 15 GLN :FLIP amide:sc= -0.155 F(o=-2.1,f=-0.15) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : B 5 HIS : no HD1:sc= -0.804! C(o=-0.8!,f=-6.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot -4:sc= 0.785! USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 4.128 -1.782 8.259 1.00 0.00 N ATOM 43 CA GLU A 4 5.230 -2.379 9.049 1.00 0.00 C ATOM 44 C GLU A 4 5.972 -3.402 8.176 1.00 0.00 C ATOM 45 O GLU A 4 7.136 -3.679 8.384 1.00 0.00 O ATOM 46 CB GLU A 4 4.618 -3.030 10.289 1.00 0.00 C ATOM 47 CG GLU A 4 5.279 -4.374 10.603 1.00 0.00 C ATOM 48 CD GLU A 4 6.724 -4.144 11.047 1.00 0.00 C ATOM 49 OE1 GLU A 4 6.926 -3.345 11.947 1.00 0.00 O ATOM 50 OE2 GLU A 4 7.604 -4.772 10.482 1.00 0.00 O ATOM 0 HA GLU A 4 5.952 -1.627 9.366 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.727 -2.362 11.143 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.549 -3.177 10.134 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.724 -4.889 11.388 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.256 -5.016 9.723 1.00 0.00 H new ATOM 57 N GLN A 5 5.306 -3.961 7.202 1.00 0.00 N ATOM 58 CA GLN A 5 5.976 -4.962 6.323 1.00 0.00 C ATOM 59 C GLN A 5 6.285 -4.337 4.959 1.00 0.00 C ATOM 60 O GLN A 5 7.162 -4.784 4.249 1.00 0.00 O ATOM 61 CB GLN A 5 5.058 -6.170 6.127 1.00 0.00 C ATOM 62 CG GLN A 5 5.908 -7.430 5.963 1.00 0.00 C ATOM 63 CD GLN A 5 5.389 -8.522 6.899 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.220 -8.549 7.230 1.00 0.00 O ATOM 65 NE2 GLN A 5 6.213 -9.431 7.343 1.00 0.00 N ATOM 0 H GLN A 5 4.330 -3.769 6.977 1.00 0.00 H new ATOM 0 HA GLN A 5 6.906 -5.280 6.794 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.391 -6.277 6.982 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.429 -6.025 5.248 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.871 -7.774 4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.951 -7.209 6.188 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.194 -9.409 7.066 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.876 -10.164 7.967 1.00 0.00 H new ATOM 74 N CYS A 6 5.571 -3.311 4.586 1.00 0.00 N ATOM 75 CA CYS A 6 5.819 -2.665 3.272 1.00 0.00 C ATOM 76 C CYS A 6 6.557 -1.346 3.500 1.00 0.00 C ATOM 77 O CYS A 6 7.213 -0.819 2.623 1.00 0.00 O ATOM 78 CB CYS A 6 4.477 -2.411 2.595 1.00 0.00 C ATOM 79 SG CYS A 6 4.116 -3.780 1.472 1.00 0.00 S ATOM 0 H CYS A 6 4.823 -2.892 5.139 1.00 0.00 H new ATOM 0 HA CYS A 6 6.428 -3.307 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.689 -2.320 3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.505 -1.470 2.045 1.00 0.00 H new ATOM 84 N CYS A 7 6.462 -0.830 4.689 1.00 0.00 N ATOM 85 CA CYS A 7 7.154 0.435 5.038 1.00 0.00 C ATOM 86 C CYS A 7 8.579 0.096 5.476 1.00 0.00 C ATOM 87 O CYS A 7 9.495 0.876 5.304 1.00 0.00 O ATOM 88 CB CYS A 7 6.404 1.132 6.180 1.00 0.00 C ATOM 89 SG CYS A 7 7.245 2.681 6.602 1.00 0.00 S ATOM 0 H CYS A 7 5.922 -1.242 5.450 1.00 0.00 H new ATOM 0 HA CYS A 7 7.179 1.105 4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.375 1.334 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.362 0.480 7.052 1.00 0.00 H new ATOM 94 N THR A 8 8.780 -1.076 6.027 1.00 0.00 N ATOM 95 CA THR A 8 10.152 -1.467 6.454 1.00 0.00 C ATOM 96 C THR A 8 10.772 -2.369 5.382 1.00 0.00 C ATOM 97 O THR A 8 11.831 -2.934 5.571 1.00 0.00 O ATOM 98 CB THR A 8 10.084 -2.223 7.785 1.00 0.00 C ATOM 99 OG1 THR A 8 9.384 -3.445 7.599 1.00 0.00 O ATOM 100 CG2 THR A 8 9.359 -1.367 8.827 1.00 0.00 C ATOM 0 H THR A 8 8.055 -1.773 6.197 1.00 0.00 H new ATOM 0 HA THR A 8 10.763 -0.574 6.582 1.00 0.00 H new ATOM 0 HB THR A 8 11.095 -2.434 8.135 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.420 -3.282 7.659 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.312 -1.907 9.773 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.900 -0.432 8.970 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.348 -1.152 8.481 1.00 0.00 H new ATOM 108 N SER A 9 10.119 -2.508 4.255 1.00 0.00 N ATOM 109 CA SER A 9 10.672 -3.371 3.171 1.00 0.00 C ATOM 110 C SER A 9 10.301 -2.785 1.804 1.00 0.00 C ATOM 111 O SER A 9 10.960 -1.895 1.305 1.00 0.00 O ATOM 112 CB SER A 9 10.105 -4.787 3.297 1.00 0.00 C ATOM 113 OG SER A 9 10.567 -5.373 4.508 1.00 0.00 O ATOM 0 H SER A 9 9.228 -2.061 4.041 1.00 0.00 H new ATOM 0 HA SER A 9 11.757 -3.410 3.262 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.015 -4.757 3.287 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.415 -5.392 2.445 1.00 0.00 H new ATOM 0 HG SER A 9 10.204 -6.279 4.592 1.00 0.00 H new ATOM 119 N ILE A 10 9.261 -3.279 1.188 1.00 0.00 N ATOM 120 CA ILE A 10 8.873 -2.745 -0.150 1.00 0.00 C ATOM 121 C ILE A 10 7.400 -3.073 -0.445 1.00 0.00 C ATOM 122 O ILE A 10 6.837 -4.012 0.081 1.00 0.00 O ATOM 123 CB ILE A 10 9.793 -3.375 -1.214 1.00 0.00 C ATOM 124 CG1 ILE A 10 10.933 -2.411 -1.522 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.024 -3.677 -2.506 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.178 -2.836 -0.746 1.00 0.00 C ATOM 0 H ILE A 10 8.666 -4.024 1.550 1.00 0.00 H new ATOM 0 HA ILE A 10 8.985 -1.661 -0.166 1.00 0.00 H new ATOM 0 HB ILE A 10 10.183 -4.314 -0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.141 -2.406 -2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.649 -1.395 -1.248 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.700 -4.121 -3.237 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.213 -4.373 -2.292 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.611 -2.752 -2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.995 -2.148 -0.964 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.964 -2.818 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.464 -3.845 -1.042 1.00 0.00 H new ATOM 138 N CYS A 11 6.790 -2.303 -1.309 1.00 0.00 N ATOM 139 CA CYS A 11 5.368 -2.548 -1.686 1.00 0.00 C ATOM 140 C CYS A 11 5.168 -2.113 -3.137 1.00 0.00 C ATOM 141 O CYS A 11 5.227 -0.944 -3.463 1.00 0.00 O ATOM 142 CB CYS A 11 4.438 -1.765 -0.766 1.00 0.00 C ATOM 143 SG CYS A 11 3.199 -2.900 -0.092 1.00 0.00 S ATOM 0 H CYS A 11 7.223 -1.505 -1.774 1.00 0.00 H new ATOM 0 HA CYS A 11 5.134 -3.608 -1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.006 -1.303 0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.953 -0.959 -1.316 1.00 0.00 H new ATOM 148 N SER A 12 4.958 -3.056 -4.013 1.00 0.00 N ATOM 149 CA SER A 12 4.781 -2.720 -5.454 1.00 0.00 C ATOM 150 C SER A 12 3.370 -2.204 -5.716 1.00 0.00 C ATOM 151 O SER A 12 2.437 -2.486 -4.990 1.00 0.00 O ATOM 152 CB SER A 12 5.030 -3.970 -6.296 1.00 0.00 C ATOM 153 OG SER A 12 4.900 -5.122 -5.473 1.00 0.00 O ATOM 0 H SER A 12 4.901 -4.050 -3.792 1.00 0.00 H new ATOM 0 HA SER A 12 5.493 -1.940 -5.724 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.318 -4.015 -7.120 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.026 -3.934 -6.737 1.00 0.00 H new ATOM 0 HG SER A 12 5.057 -5.927 -6.010 1.00 0.00 H new ATOM 159 N LEU A 13 3.225 -1.442 -6.760 1.00 0.00 N ATOM 160 CA LEU A 13 1.897 -0.873 -7.118 1.00 0.00 C ATOM 161 C LEU A 13 0.879 -1.997 -7.325 1.00 0.00 C ATOM 162 O LEU A 13 -0.316 -1.769 -7.338 1.00 0.00 O ATOM 163 CB LEU A 13 2.040 -0.074 -8.410 1.00 0.00 C ATOM 164 CG LEU A 13 2.581 -0.997 -9.497 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.961 -0.623 -10.839 1.00 0.00 C ATOM 166 CD2 LEU A 13 4.102 -0.858 -9.585 1.00 0.00 C ATOM 0 H LEU A 13 3.983 -1.184 -7.392 1.00 0.00 H new ATOM 0 HA LEU A 13 1.548 -0.228 -6.312 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.076 0.337 -8.709 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.714 0.769 -8.260 1.00 0.00 H new ATOM 0 HG LEU A 13 2.326 -2.028 -9.251 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.348 -1.283 -11.615 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.878 -0.727 -10.781 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.213 0.409 -11.081 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.483 -1.519 -10.363 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.360 0.173 -9.827 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.548 -1.129 -8.628 1.00 0.00 H new ATOM 178 N TYR A 14 1.327 -3.215 -7.455 1.00 0.00 N ATOM 179 CA TYR A 14 0.361 -4.330 -7.632 1.00 0.00 C ATOM 180 C TYR A 14 0.183 -4.952 -6.268 1.00 0.00 C ATOM 181 O TYR A 14 -0.888 -5.369 -5.875 1.00 0.00 O ATOM 182 CB TYR A 14 0.919 -5.347 -8.640 1.00 0.00 C ATOM 183 CG TYR A 14 0.371 -6.727 -8.358 1.00 0.00 C ATOM 184 CD1 TYR A 14 -0.835 -7.137 -8.941 1.00 0.00 C ATOM 185 CD2 TYR A 14 1.070 -7.597 -7.510 1.00 0.00 C ATOM 186 CE1 TYR A 14 -1.341 -8.416 -8.679 1.00 0.00 C ATOM 187 CE2 TYR A 14 0.565 -8.877 -7.248 1.00 0.00 C ATOM 188 CZ TYR A 14 -0.641 -9.287 -7.832 1.00 0.00 C ATOM 189 OH TYR A 14 -1.140 -10.547 -7.575 1.00 0.00 O ATOM 0 H TYR A 14 2.311 -3.483 -7.446 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.596 -3.984 -8.024 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.656 -5.045 -9.654 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.007 -5.363 -8.585 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.375 -6.466 -9.593 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.998 -7.280 -7.058 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.270 -8.732 -9.129 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.105 -9.548 -6.596 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.533 -11.022 -6.970 1.00 0.00 H new ATOM 199 N GLN A 15 1.240 -4.956 -5.534 1.00 0.00 N ATOM 200 CA GLN A 15 1.202 -5.475 -4.163 1.00 0.00 C ATOM 201 C GLN A 15 0.305 -4.545 -3.359 1.00 0.00 C ATOM 202 O GLN A 15 -0.353 -4.933 -2.413 1.00 0.00 O ATOM 203 CB GLN A 15 2.617 -5.399 -3.620 1.00 0.00 C ATOM 204 CG GLN A 15 3.272 -6.776 -3.657 1.00 0.00 C ATOM 205 CD GLN A 15 2.673 -7.679 -2.572 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.739 -7.219 -1.782 1.00 0.00 O flip ATOM 207 NE2 GLN A 15 3.064 -8.822 -2.440 1.00 0.00 N flip ATOM 0 H GLN A 15 2.152 -4.612 -5.836 1.00 0.00 H new ATOM 0 HA GLN A 15 0.830 -6.498 -4.114 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.203 -4.694 -4.210 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.602 -5.023 -2.597 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.127 -7.229 -4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.347 -6.679 -3.506 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.793 -9.186 -3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.663 -9.418 -1.715 1.00 0.00 H new ATOM 216 N LEU A 16 0.274 -3.310 -3.765 1.00 0.00 N ATOM 217 CA LEU A 16 -0.560 -2.300 -3.082 1.00 0.00 C ATOM 218 C LEU A 16 -1.969 -2.416 -3.619 1.00 0.00 C ATOM 219 O LEU A 16 -2.935 -2.079 -2.965 1.00 0.00 O ATOM 220 CB LEU A 16 0.045 -0.929 -3.365 1.00 0.00 C ATOM 221 CG LEU A 16 1.387 -0.874 -2.644 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.062 0.476 -2.866 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.146 -1.090 -1.154 1.00 0.00 C ATOM 0 H LEU A 16 0.805 -2.955 -4.560 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.592 -2.449 -2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.177 -0.780 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.615 -0.136 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 16 2.042 -1.651 -3.038 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.018 0.495 -2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.228 0.629 -3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.422 1.270 -2.481 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.097 -1.054 -0.623 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.488 -0.308 -0.775 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.680 -2.063 -0.998 1.00 0.00 H new ATOM 235 N GLU A 17 -2.089 -2.935 -4.799 1.00 0.00 N ATOM 236 CA GLU A 17 -3.425 -3.128 -5.382 1.00 0.00 C ATOM 237 C GLU A 17 -4.105 -4.291 -4.653 1.00 0.00 C ATOM 238 O GLU A 17 -5.313 -4.424 -4.657 1.00 0.00 O ATOM 239 CB GLU A 17 -3.258 -3.466 -6.860 1.00 0.00 C ATOM 240 CG GLU A 17 -4.632 -3.600 -7.519 1.00 0.00 C ATOM 241 CD GLU A 17 -4.505 -4.427 -8.800 1.00 0.00 C ATOM 242 OE1 GLU A 17 -4.325 -5.629 -8.690 1.00 0.00 O ATOM 243 OE2 GLU A 17 -4.588 -3.845 -9.869 1.00 0.00 O ATOM 0 H GLU A 17 -1.311 -3.235 -5.386 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.033 -2.229 -5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.680 -2.687 -7.358 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.700 -4.396 -6.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.331 -4.078 -6.833 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.035 -2.614 -7.749 1.00 0.00 H new ATOM 250 N ASN A 18 -3.331 -5.139 -4.022 1.00 0.00 N ATOM 251 CA ASN A 18 -3.935 -6.301 -3.304 1.00 0.00 C ATOM 252 C ASN A 18 -4.526 -5.855 -1.965 1.00 0.00 C ATOM 253 O ASN A 18 -5.150 -6.631 -1.268 1.00 0.00 O ATOM 254 CB ASN A 18 -2.862 -7.360 -3.051 1.00 0.00 C ATOM 255 CG ASN A 18 -2.944 -8.442 -4.130 1.00 0.00 C ATOM 256 OD1 ASN A 18 -3.482 -9.507 -3.899 1.00 0.00 O ATOM 257 ND2 ASN A 18 -2.429 -8.214 -5.308 1.00 0.00 N ATOM 0 H ASN A 18 -2.314 -5.077 -3.974 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.730 -6.717 -3.922 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.874 -6.900 -3.058 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.000 -7.804 -2.065 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.478 -8.929 -6.033 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.977 -7.320 -5.503 1.00 0.00 H new ATOM 264 N TYR A 19 -4.334 -4.623 -1.589 1.00 0.00 N ATOM 265 CA TYR A 19 -4.888 -4.159 -0.287 1.00 0.00 C ATOM 266 C TYR A 19 -6.115 -3.273 -0.521 1.00 0.00 C ATOM 267 O TYR A 19 -6.753 -2.834 0.415 1.00 0.00 O ATOM 268 CB TYR A 19 -3.820 -3.366 0.468 1.00 0.00 C ATOM 269 CG TYR A 19 -2.688 -4.289 0.847 1.00 0.00 C ATOM 270 CD1 TYR A 19 -2.770 -5.051 2.019 1.00 0.00 C ATOM 271 CD2 TYR A 19 -1.557 -4.386 0.025 1.00 0.00 C ATOM 272 CE1 TYR A 19 -1.720 -5.910 2.371 1.00 0.00 C ATOM 273 CE2 TYR A 19 -0.507 -5.245 0.377 1.00 0.00 C ATOM 274 CZ TYR A 19 -0.589 -6.007 1.551 1.00 0.00 C ATOM 275 OH TYR A 19 0.445 -6.854 1.897 1.00 0.00 O ATOM 0 H TYR A 19 -3.821 -3.921 -2.122 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.185 -5.026 0.302 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.448 -2.552 -0.154 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.250 -2.914 1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.642 -4.977 2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.495 -3.799 -0.879 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.783 -6.497 3.275 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.365 -5.320 -0.256 1.00 0.00 H new ATOM 0 HH TYR A 19 1.151 -6.802 1.220 1.00 0.00 H new ATOM 285 N CYS A 20 -6.455 -2.996 -1.752 1.00 0.00 N ATOM 286 CA CYS A 20 -7.634 -2.134 -2.003 1.00 0.00 C ATOM 287 C CYS A 20 -8.909 -2.984 -2.022 1.00 0.00 C ATOM 288 O CYS A 20 -9.139 -3.759 -2.929 1.00 0.00 O ATOM 289 CB CYS A 20 -7.455 -1.429 -3.342 1.00 0.00 C ATOM 290 SG CYS A 20 -7.378 -2.643 -4.680 1.00 0.00 S ATOM 0 H CYS A 20 -5.969 -3.329 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.723 -1.393 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.283 -0.741 -3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.542 -0.833 -3.329 1.00 0.00 H new ATOM 349 N ASN B 3 10.598 -1.157 -6.418 1.00 0.00 N ATOM 350 CA ASN B 3 11.276 -1.853 -5.288 1.00 0.00 C ATOM 351 C ASN B 3 11.679 -0.842 -4.216 1.00 0.00 C ATOM 352 O ASN B 3 12.828 -0.763 -3.826 1.00 0.00 O ATOM 353 CB ASN B 3 12.528 -2.551 -5.806 1.00 0.00 C ATOM 354 CG ASN B 3 12.353 -4.066 -5.699 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.417 -4.622 -4.621 1.00 0.00 O ATOM 356 ND2 ASN B 3 12.132 -4.763 -6.779 1.00 0.00 N ATOM 0 HA ASN B 3 10.590 -2.583 -4.857 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.711 -2.268 -6.843 1.00 0.00 H new ATOM 0 HB3 ASN B 3 13.398 -2.234 -5.231 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.013 -5.774 -6.718 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.078 -4.297 -7.685 1.00 0.00 H new ATOM 363 N GLN B 4 10.752 -0.067 -3.737 1.00 0.00 N ATOM 364 CA GLN B 4 11.097 0.936 -2.696 1.00 0.00 C ATOM 365 C GLN B 4 10.148 0.810 -1.500 1.00 0.00 C ATOM 366 O GLN B 4 9.062 0.279 -1.606 1.00 0.00 O ATOM 367 CB GLN B 4 10.989 2.336 -3.297 1.00 0.00 C ATOM 368 CG GLN B 4 12.149 3.187 -2.793 1.00 0.00 C ATOM 369 CD GLN B 4 12.038 4.600 -3.367 1.00 0.00 C ATOM 370 OE1 GLN B 4 11.373 4.815 -4.362 1.00 0.00 O ATOM 371 NE2 GLN B 4 12.666 5.580 -2.778 1.00 0.00 N ATOM 0 H GLN B 4 9.772 -0.084 -4.020 1.00 0.00 H new ATOM 0 HA GLN B 4 12.116 0.760 -2.350 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.009 2.280 -4.385 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.039 2.792 -3.018 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.139 3.225 -1.704 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.097 2.738 -3.088 1.00 0.00 H new ATOM 0 HE21 GLN B 4 13.224 5.400 -1.943 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.599 6.527 -3.152 1.00 0.00 H new ATOM 380 N HIS B 5 10.566 1.288 -0.358 1.00 0.00 N ATOM 381 CA HIS B 5 9.711 1.194 0.860 1.00 0.00 C ATOM 382 C HIS B 5 8.503 2.122 0.723 1.00 0.00 C ATOM 383 O HIS B 5 8.368 2.843 -0.245 1.00 0.00 O ATOM 384 CB HIS B 5 10.527 1.606 2.086 1.00 0.00 C ATOM 385 CG HIS B 5 11.885 0.963 2.024 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.726 1.159 0.949 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.531 0.140 2.905 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.842 0.460 1.202 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.769 -0.179 2.387 1.00 0.00 N ATOM 0 H HIS B 5 11.468 1.742 -0.217 1.00 0.00 H new ATOM 0 HA HIS B 5 9.364 0.167 0.975 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.628 2.691 2.121 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.011 1.304 2.998 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.137 -0.203 3.850 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.693 0.415 0.539 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.480 -0.774 2.812 1.00 0.00 H new ATOM 397 N LEU B 6 7.623 2.106 1.688 1.00 0.00 N ATOM 398 CA LEU B 6 6.418 2.984 1.616 1.00 0.00 C ATOM 399 C LEU B 6 6.056 3.494 3.009 1.00 0.00 C ATOM 400 O LEU B 6 6.536 3.000 4.002 1.00 0.00 O ATOM 401 CB LEU B 6 5.227 2.168 1.079 1.00 0.00 C ATOM 402 CG LEU B 6 4.538 2.851 -0.125 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.565 3.580 -0.988 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.855 1.789 -0.984 1.00 0.00 C ATOM 0 H LEU B 6 7.686 1.523 2.523 1.00 0.00 H new ATOM 0 HA LEU B 6 6.636 3.826 0.959 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.573 1.178 0.782 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.499 2.025 1.877 1.00 0.00 H new ATOM 0 HG LEU B 6 3.809 3.567 0.254 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.061 4.054 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.068 4.341 -0.391 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.300 2.866 -1.360 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.368 2.267 -1.834 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.599 1.079 -1.344 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.110 1.263 -0.388 1.00 0.00 H new ATOM 416 N CYS B 7 5.191 4.470 3.079 1.00 0.00 N ATOM 417 CA CYS B 7 4.769 5.011 4.400 1.00 0.00 C ATOM 418 C CYS B 7 4.129 6.392 4.210 1.00 0.00 C ATOM 419 O CYS B 7 4.522 7.163 3.352 1.00 0.00 O ATOM 420 CB CYS B 7 5.983 5.128 5.327 1.00 0.00 C ATOM 421 SG CYS B 7 5.751 4.033 6.752 1.00 0.00 S ATOM 0 H CYS B 7 4.757 4.917 2.272 1.00 0.00 H new ATOM 0 HA CYS B 7 4.042 4.334 4.848 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.893 4.859 4.790 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.103 6.159 5.661 1.00 0.00 H new ATOM 426 N GLY B 8 3.144 6.709 5.007 1.00 0.00 N ATOM 427 CA GLY B 8 2.475 8.036 4.884 1.00 0.00 C ATOM 428 C GLY B 8 1.799 8.164 3.516 1.00 0.00 C ATOM 429 O GLY B 8 1.253 7.214 2.985 1.00 0.00 O ATOM 0 H GLY B 8 2.773 6.104 5.740 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.735 8.153 5.676 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.207 8.833 5.012 1.00 0.00 H new ATOM 433 N SER B 9 1.826 9.339 2.948 1.00 0.00 N ATOM 434 CA SER B 9 1.183 9.549 1.620 1.00 0.00 C ATOM 435 C SER B 9 1.700 8.516 0.622 1.00 0.00 C ATOM 436 O SER B 9 0.961 7.998 -0.187 1.00 0.00 O ATOM 437 CB SER B 9 1.513 10.952 1.109 1.00 0.00 C ATOM 438 OG SER B 9 2.919 11.151 1.166 1.00 0.00 O ATOM 0 H SER B 9 2.268 10.166 3.349 1.00 0.00 H new ATOM 0 HA SER B 9 0.104 9.440 1.726 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.158 11.072 0.086 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.003 11.702 1.714 1.00 0.00 H new ATOM 0 HG SER B 9 3.136 12.049 0.838 1.00 0.00 H new ATOM 444 N ASP B 10 2.963 8.215 0.677 1.00 0.00 N ATOM 445 CA ASP B 10 3.533 7.215 -0.271 1.00 0.00 C ATOM 446 C ASP B 10 2.662 5.961 -0.271 1.00 0.00 C ATOM 447 O ASP B 10 2.382 5.384 -1.304 1.00 0.00 O ATOM 448 CB ASP B 10 4.952 6.856 0.169 1.00 0.00 C ATOM 449 CG ASP B 10 5.716 8.134 0.523 1.00 0.00 C ATOM 450 OD1 ASP B 10 5.746 9.030 -0.303 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.258 8.193 1.614 1.00 0.00 O ATOM 0 H ASP B 10 3.629 8.617 1.337 1.00 0.00 H new ATOM 0 HA ASP B 10 3.559 7.635 -1.277 1.00 0.00 H new ATOM 0 HB2 ASP B 10 4.919 6.189 1.030 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.467 6.321 -0.629 1.00 0.00 H new ATOM 456 N LEU B 11 2.231 5.536 0.880 1.00 0.00 N ATOM 457 CA LEU B 11 1.382 4.318 0.952 1.00 0.00 C ATOM 458 C LEU B 11 0.019 4.600 0.318 1.00 0.00 C ATOM 459 O LEU B 11 -0.451 3.847 -0.510 1.00 0.00 O ATOM 460 CB LEU B 11 1.210 3.918 2.422 1.00 0.00 C ATOM 461 CG LEU B 11 0.944 2.411 2.550 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.880 1.617 1.635 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.196 1.987 3.995 1.00 0.00 C ATOM 0 H LEU B 11 2.430 5.980 1.776 1.00 0.00 H new ATOM 0 HA LEU B 11 1.857 3.502 0.407 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.107 4.182 2.983 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.383 4.476 2.861 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.088 2.210 2.262 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.675 0.552 1.741 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.717 1.917 0.600 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.915 1.817 1.912 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.010 0.918 4.098 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.230 2.203 4.262 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.528 2.537 4.657 1.00 0.00 H new ATOM 475 N VAL B 12 -0.623 5.672 0.690 1.00 0.00 N ATOM 476 CA VAL B 12 -1.954 5.972 0.091 1.00 0.00 C ATOM 477 C VAL B 12 -1.779 6.400 -1.368 1.00 0.00 C ATOM 478 O VAL B 12 -2.539 6.008 -2.232 1.00 0.00 O ATOM 479 CB VAL B 12 -2.648 7.075 0.901 1.00 0.00 C ATOM 480 CG1 VAL B 12 -2.261 6.933 2.371 1.00 0.00 C ATOM 481 CG2 VAL B 12 -2.222 8.459 0.401 1.00 0.00 C ATOM 0 H VAL B 12 -0.288 6.348 1.376 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.577 5.078 0.117 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.727 6.975 0.782 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.751 7.714 2.953 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.576 5.956 2.737 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.180 7.028 2.473 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.724 9.228 0.987 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.143 8.568 0.508 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.495 8.567 -0.649 1.00 0.00 H new ATOM 491 N GLU B 13 -0.780 7.190 -1.656 1.00 0.00 N ATOM 492 CA GLU B 13 -0.567 7.619 -3.065 1.00 0.00 C ATOM 493 C GLU B 13 -0.617 6.373 -3.955 1.00 0.00 C ATOM 494 O GLU B 13 -1.066 6.418 -5.084 1.00 0.00 O ATOM 495 CB GLU B 13 0.791 8.350 -3.184 1.00 0.00 C ATOM 496 CG GLU B 13 1.747 7.609 -4.131 1.00 0.00 C ATOM 497 CD GLU B 13 2.931 8.514 -4.479 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.004 9.600 -3.928 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.746 8.106 -5.291 1.00 0.00 O ATOM 0 H GLU B 13 -0.107 7.554 -0.981 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.343 8.314 -3.384 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.629 9.364 -3.549 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.247 8.435 -2.198 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.103 6.693 -3.660 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.221 7.317 -5.040 1.00 0.00 H new ATOM 506 N ALA B 14 -0.176 5.255 -3.444 1.00 0.00 N ATOM 507 CA ALA B 14 -0.215 4.007 -4.246 1.00 0.00 C ATOM 508 C ALA B 14 -1.566 3.336 -4.016 1.00 0.00 C ATOM 509 O ALA B 14 -2.288 3.036 -4.942 1.00 0.00 O ATOM 510 CB ALA B 14 0.909 3.071 -3.802 1.00 0.00 C ATOM 0 H ALA B 14 0.209 5.156 -2.505 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.082 4.234 -5.304 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.876 2.156 -4.394 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.871 3.563 -3.948 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.783 2.826 -2.748 1.00 0.00 H new ATOM 516 N LEU B 15 -1.920 3.113 -2.779 1.00 0.00 N ATOM 517 CA LEU B 15 -3.228 2.478 -2.486 1.00 0.00 C ATOM 518 C LEU B 15 -4.322 3.217 -3.255 1.00 0.00 C ATOM 519 O LEU B 15 -5.236 2.620 -3.790 1.00 0.00 O ATOM 520 CB LEU B 15 -3.495 2.570 -0.982 1.00 0.00 C ATOM 521 CG LEU B 15 -2.527 1.643 -0.221 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.075 1.370 1.174 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.340 0.306 -0.963 1.00 0.00 C ATOM 0 H LEU B 15 -1.356 3.345 -1.961 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.219 1.431 -2.790 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.369 3.598 -0.644 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.526 2.288 -0.769 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.560 2.141 -0.154 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.390 0.714 1.712 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.177 2.311 1.715 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.050 0.889 1.094 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.652 -0.328 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.303 -0.197 -1.056 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.932 0.495 -1.956 1.00 0.00 H new ATOM 535 N TYR B 16 -4.233 4.515 -3.317 1.00 0.00 N ATOM 536 CA TYR B 16 -5.262 5.295 -4.055 1.00 0.00 C ATOM 537 C TYR B 16 -5.101 5.066 -5.559 1.00 0.00 C ATOM 538 O TYR B 16 -6.066 5.019 -6.295 1.00 0.00 O ATOM 539 CB TYR B 16 -5.082 6.783 -3.756 1.00 0.00 C ATOM 540 CG TYR B 16 -6.269 7.284 -2.971 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.541 7.300 -3.559 1.00 0.00 C ATOM 542 CD2 TYR B 16 -6.099 7.730 -1.654 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.644 7.762 -2.829 1.00 0.00 C ATOM 544 CE2 TYR B 16 -7.202 8.192 -0.924 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.475 8.208 -1.511 1.00 0.00 C ATOM 546 OH TYR B 16 -9.561 8.662 -0.792 1.00 0.00 O ATOM 0 H TYR B 16 -3.492 5.069 -2.888 1.00 0.00 H new ATOM 0 HA TYR B 16 -6.254 4.970 -3.739 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.164 6.943 -3.190 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.985 7.343 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.671 6.956 -4.575 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -5.118 7.718 -1.202 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.624 7.774 -3.282 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -7.071 8.536 0.091 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.270 8.932 0.104 1.00 0.00 H new ATOM 556 N LEU B 17 -3.888 4.939 -6.024 1.00 0.00 N ATOM 557 CA LEU B 17 -3.672 4.734 -7.484 1.00 0.00 C ATOM 558 C LEU B 17 -3.841 3.253 -7.832 1.00 0.00 C ATOM 559 O LEU B 17 -4.394 2.909 -8.857 1.00 0.00 O ATOM 560 CB LEU B 17 -2.262 5.255 -7.854 1.00 0.00 C ATOM 561 CG LEU B 17 -1.558 4.379 -8.912 1.00 0.00 C ATOM 562 CD1 LEU B 17 -1.123 3.053 -8.285 1.00 0.00 C ATOM 563 CD2 LEU B 17 -2.491 4.108 -10.099 1.00 0.00 C ATOM 0 H LEU B 17 -3.040 4.968 -5.458 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.410 5.290 -8.062 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -2.344 6.275 -8.230 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.647 5.295 -6.955 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.680 4.914 -9.274 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.627 2.440 -9.038 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.433 3.248 -7.464 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.998 2.525 -7.906 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.975 3.489 -10.833 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -3.383 3.589 -9.749 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.778 5.053 -10.559 1.00 0.00 H new ATOM 575 N VAL B 18 -3.375 2.375 -6.993 1.00 0.00 N ATOM 576 CA VAL B 18 -3.518 0.921 -7.295 1.00 0.00 C ATOM 577 C VAL B 18 -4.995 0.598 -7.487 1.00 0.00 C ATOM 578 O VAL B 18 -5.358 -0.252 -8.275 1.00 0.00 O ATOM 579 CB VAL B 18 -2.949 0.078 -6.150 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.624 0.670 -5.698 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.914 0.069 -4.967 1.00 0.00 C ATOM 0 H VAL B 18 -2.904 2.596 -6.116 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.964 0.687 -8.204 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.805 -0.943 -6.505 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.217 0.071 -4.883 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.923 0.671 -6.532 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.781 1.692 -5.354 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.496 -0.534 -4.161 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.067 1.089 -4.615 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.869 -0.354 -5.279 1.00 0.00 H new ATOM 591 N CYS B 19 -5.853 1.274 -6.778 1.00 0.00 N ATOM 592 CA CYS B 19 -7.303 1.000 -6.935 1.00 0.00 C ATOM 593 C CYS B 19 -8.081 2.317 -6.967 1.00 0.00 C ATOM 594 O CYS B 19 -8.840 2.577 -7.879 1.00 0.00 O ATOM 595 CB CYS B 19 -7.792 0.138 -5.773 1.00 0.00 C ATOM 596 SG CYS B 19 -7.906 -1.586 -6.315 1.00 0.00 S ATOM 0 H CYS B 19 -5.614 1.999 -6.102 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.467 0.467 -7.872 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.107 0.222 -4.929 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.765 0.488 -5.429 1.00 0.00 H new ATOM 601 N GLY B 20 -7.894 3.154 -5.983 1.00 0.00 N ATOM 602 CA GLY B 20 -8.619 4.455 -5.965 1.00 0.00 C ATOM 603 C GLY B 20 -9.987 4.292 -5.293 1.00 0.00 C ATOM 604 O GLY B 20 -10.083 3.971 -4.125 1.00 0.00 O ATOM 0 H GLY B 20 -7.271 2.993 -5.192 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -8.030 5.200 -5.430 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.748 4.822 -6.983 1.00 0.00 H new ATOM 608 N GLU B 21 -11.045 4.528 -6.024 1.00 0.00 N ATOM 609 CA GLU B 21 -12.414 4.410 -5.436 1.00 0.00 C ATOM 610 C GLU B 21 -12.577 3.073 -4.705 1.00 0.00 C ATOM 611 O GLU B 21 -13.446 2.921 -3.870 1.00 0.00 O ATOM 612 CB GLU B 21 -13.457 4.506 -6.551 1.00 0.00 C ATOM 613 CG GLU B 21 -14.450 5.623 -6.223 1.00 0.00 C ATOM 614 CD GLU B 21 -14.914 6.293 -7.518 1.00 0.00 C ATOM 615 OE1 GLU B 21 -14.817 5.662 -8.557 1.00 0.00 O ATOM 616 OE2 GLU B 21 -15.361 7.427 -7.447 1.00 0.00 O ATOM 0 H GLU B 21 -11.020 4.799 -7.007 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.556 5.220 -4.721 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.969 4.707 -7.505 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.982 3.557 -6.656 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -15.306 5.216 -5.685 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.983 6.358 -5.568 1.00 0.00 H new ATOM 623 N ARG B 22 -11.759 2.102 -5.004 1.00 0.00 N ATOM 624 CA ARG B 22 -11.893 0.788 -4.311 1.00 0.00 C ATOM 625 C ARG B 22 -11.510 0.945 -2.835 1.00 0.00 C ATOM 626 O ARG B 22 -11.654 0.031 -2.046 1.00 0.00 O ATOM 627 CB ARG B 22 -10.980 -0.245 -4.975 1.00 0.00 C ATOM 628 CG ARG B 22 -11.797 -1.491 -5.337 1.00 0.00 C ATOM 629 CD ARG B 22 -12.927 -1.112 -6.300 1.00 0.00 C ATOM 630 NE ARG B 22 -14.176 -1.825 -5.908 1.00 0.00 N ATOM 631 CZ ARG B 22 -15.114 -1.192 -5.257 1.00 0.00 C ATOM 632 NH1 ARG B 22 -15.390 0.049 -5.551 1.00 0.00 N ATOM 633 NH2 ARG B 22 -15.780 -1.802 -4.315 1.00 0.00 N ATOM 0 H ARG B 22 -11.009 2.159 -5.693 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.926 0.448 -4.382 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.526 0.178 -5.871 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.166 -0.514 -4.301 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.151 -2.239 -5.797 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.212 -1.939 -4.434 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.090 -0.034 -6.280 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.652 -1.374 -7.322 1.00 0.00 H new ATOM 0 HE ARG B 22 -14.298 -2.809 -6.149 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.873 0.525 -6.290 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.123 0.543 -5.042 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.568 -2.773 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -16.513 -1.307 -3.806 1.00 0.00 H new ATOM 647 N GLY B 23 -11.030 2.099 -2.453 1.00 0.00 N ATOM 648 CA GLY B 23 -10.647 2.315 -1.028 1.00 0.00 C ATOM 649 C GLY B 23 -9.552 1.326 -0.634 1.00 0.00 C ATOM 650 O GLY B 23 -9.449 0.246 -1.181 1.00 0.00 O ATOM 0 H GLY B 23 -10.887 2.901 -3.067 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.295 3.337 -0.887 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.517 2.185 -0.384 1.00 0.00 H new ATOM 654 N PHE B 24 -8.732 1.686 0.314 1.00 0.00 N ATOM 655 CA PHE B 24 -7.643 0.766 0.743 1.00 0.00 C ATOM 656 C PHE B 24 -7.797 0.447 2.231 1.00 0.00 C ATOM 657 O PHE B 24 -8.495 1.128 2.955 1.00 0.00 O ATOM 658 CB PHE B 24 -6.286 1.428 0.499 1.00 0.00 C ATOM 659 CG PHE B 24 -6.409 2.927 0.654 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.994 3.694 -0.363 1.00 0.00 C ATOM 661 CD2 PHE B 24 -5.932 3.551 1.815 1.00 0.00 C ATOM 662 CE1 PHE B 24 -7.102 5.084 -0.218 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.038 4.941 1.959 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.623 5.708 0.942 1.00 0.00 C ATOM 0 H PHE B 24 -8.769 2.577 0.810 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.703 -0.158 0.167 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.550 1.040 1.204 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.928 1.185 -0.501 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.361 3.214 -1.258 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.482 2.960 2.599 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.555 5.675 -1.001 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.669 5.421 2.853 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.705 6.779 1.052 1.00 0.00 H new ATOM 674 N PHE B 25 -7.151 -0.589 2.691 1.00 0.00 N ATOM 675 CA PHE B 25 -7.259 -0.958 4.129 1.00 0.00 C ATOM 676 C PHE B 25 -5.973 -0.562 4.855 1.00 0.00 C ATOM 677 O PHE B 25 -5.101 -1.376 5.085 1.00 0.00 O ATOM 678 CB PHE B 25 -7.468 -2.469 4.247 1.00 0.00 C ATOM 679 CG PHE B 25 -7.929 -2.829 5.645 1.00 0.00 C ATOM 680 CD1 PHE B 25 -7.970 -1.856 6.656 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.315 -4.146 5.928 1.00 0.00 C ATOM 682 CE1 PHE B 25 -8.396 -2.202 7.945 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.741 -4.491 7.217 1.00 0.00 C ATOM 684 CZ PHE B 25 -8.781 -3.519 8.225 1.00 0.00 C ATOM 0 H PHE B 25 -6.552 -1.196 2.131 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.103 -0.436 4.579 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.207 -2.799 3.517 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.539 -2.990 4.018 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.673 -0.840 6.440 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.284 -4.896 5.151 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.427 -1.453 8.723 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.039 -5.506 7.434 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.109 -3.786 9.219 1.00 0.00 H new ATOM 694 N TYR B 26 -5.848 0.685 5.217 1.00 0.00 N ATOM 695 CA TYR B 26 -4.619 1.137 5.929 1.00 0.00 C ATOM 696 C TYR B 26 -4.696 0.707 7.397 1.00 0.00 C ATOM 697 O TYR B 26 -5.759 0.646 7.980 1.00 0.00 O ATOM 698 CB TYR B 26 -4.521 2.661 5.836 1.00 0.00 C ATOM 699 CG TYR B 26 -3.271 3.141 6.531 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.049 2.491 6.314 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.335 4.244 7.391 1.00 0.00 C ATOM 702 CE1 TYR B 26 -0.890 2.947 6.958 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.179 4.699 8.035 1.00 0.00 C ATOM 704 CZ TYR B 26 -0.956 4.051 7.819 1.00 0.00 C ATOM 705 OH TYR B 26 0.185 4.500 8.453 1.00 0.00 O ATOM 0 H TYR B 26 -6.544 1.411 5.050 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.737 0.689 5.472 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.507 2.970 4.791 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.399 3.119 6.292 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.000 1.640 5.651 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.278 4.744 7.558 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.053 2.448 6.791 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.230 5.550 8.698 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.035 5.274 9.013 1.00 0.00 H new ATOM 715 N THR B 27 -3.576 0.403 7.998 1.00 0.00 N ATOM 716 CA THR B 27 -3.585 -0.030 9.426 1.00 0.00 C ATOM 717 C THR B 27 -3.143 1.133 10.319 1.00 0.00 C ATOM 718 O THR B 27 -2.046 1.640 10.194 1.00 0.00 O ATOM 719 CB THR B 27 -2.620 -1.203 9.605 1.00 0.00 C ATOM 720 OG1 THR B 27 -1.287 -0.714 9.641 1.00 0.00 O ATOM 721 CG2 THR B 27 -2.777 -2.179 8.438 1.00 0.00 C ATOM 0 H THR B 27 -2.655 0.436 7.561 1.00 0.00 H new ATOM 0 HA THR B 27 -4.593 -0.338 9.706 1.00 0.00 H new ATOM 0 HB THR B 27 -2.844 -1.720 10.538 1.00 0.00 H new ATOM 0 HG1 THR B 27 -1.289 0.253 9.480 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.089 -3.014 8.567 1.00 0.00 H new ATOM 0 HG22 THR B 27 -3.800 -2.553 8.412 1.00 0.00 H new ATOM 0 HG23 THR B 27 -2.554 -1.666 7.502 1.00 0.00 H new