USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 24 GLN : amide:sc= -0.229 K(o=-0.23,f=0.65) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 9 GLN : amide:sc= -0.523 K(o=-4.7,f=-3.6) USER MOD Set 2.2: A 10 ASN : amide:sc= -4.15! C(o=-4.7!,f=-5.3!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 165:sc= -3.09 USER MOD Single : A 15 SER OG : rot 7:sc= 0.39! USER MOD Single : A 18 HIS : no HD1:sc= -0.0255 X(o=-0.025,f=0) USER MOD Single : A 28 SER OG : rot 52:sc= 0.691 USER MOD Single : A 29 SER OG : rot -46:sc= 1.08 USER MOD Single : A 30 ASN : amide:sc= -0.179 K(o=-0.18,f=-2.4!) USER MOD Single : A 31 THR OG1 : rot -156:sc= 0.342 USER MOD Single : A 35 THR OG1 : rot -25:sc= 0.648 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 41 ASN : amide:sc= -0.288 K(o=-0.29,f=-0.82) USER MOD Single : A 43 SER OG : rot -82:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 1.931 -7.058 10.157 1.00 0.00 N ATOM 91 CA CYS A 7 1.376 -6.980 8.804 1.00 0.00 C ATOM 92 C CYS A 7 2.323 -7.553 7.763 1.00 0.00 C ATOM 93 O CYS A 7 3.539 -7.384 7.852 1.00 0.00 O ATOM 94 CB CYS A 7 1.064 -5.530 8.435 1.00 0.00 C ATOM 95 SG CYS A 7 -0.569 -4.963 8.999 1.00 0.00 S ATOM 0 HA CYS A 7 0.462 -7.574 8.807 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.830 -4.883 8.863 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.122 -5.420 7.352 1.00 0.00 H new ATOM 100 N SER A 8 1.753 -8.205 6.756 1.00 0.00 N ATOM 101 CA SER A 8 2.551 -8.765 5.681 1.00 0.00 C ATOM 102 C SER A 8 3.283 -7.636 4.973 1.00 0.00 C ATOM 103 O SER A 8 2.782 -6.516 4.896 1.00 0.00 O ATOM 104 CB SER A 8 1.669 -9.531 4.693 1.00 0.00 C ATOM 105 OG SER A 8 1.099 -10.678 5.301 1.00 0.00 O ATOM 0 H SER A 8 0.748 -8.356 6.665 1.00 0.00 H new ATOM 0 HA SER A 8 3.273 -9.468 6.096 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.877 -8.878 4.326 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.261 -9.830 3.828 1.00 0.00 H new ATOM 0 HG SER A 8 0.539 -11.149 4.650 1.00 0.00 H new ATOM 111 N GLN A 9 4.477 -7.914 4.483 1.00 0.00 N ATOM 112 CA GLN A 9 5.269 -6.896 3.818 1.00 0.00 C ATOM 113 C GLN A 9 4.476 -6.150 2.757 1.00 0.00 C ATOM 114 O GLN A 9 3.837 -6.747 1.891 1.00 0.00 O ATOM 115 CB GLN A 9 6.530 -7.511 3.209 1.00 0.00 C ATOM 116 CG GLN A 9 7.570 -6.485 2.793 1.00 0.00 C ATOM 117 CD GLN A 9 8.440 -6.968 1.649 1.00 0.00 C ATOM 118 OE1 GLN A 9 9.547 -7.463 1.862 1.00 0.00 O ATOM 119 NE2 GLN A 9 7.943 -6.827 0.426 1.00 0.00 N ATOM 0 H GLN A 9 4.918 -8.832 4.533 1.00 0.00 H new ATOM 0 HA GLN A 9 5.558 -6.168 4.576 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.976 -8.195 3.932 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.250 -8.105 2.339 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.068 -5.563 2.499 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.201 -6.245 3.649 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.021 -6.411 0.295 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.483 -7.134 -0.383 1.00 0.00 H new ATOM 128 N ASN A 10 4.542 -4.828 2.846 1.00 0.00 N ATOM 129 CA ASN A 10 3.860 -3.943 1.917 1.00 0.00 C ATOM 130 C ASN A 10 2.352 -3.996 2.079 1.00 0.00 C ATOM 131 O ASN A 10 1.612 -3.721 1.135 1.00 0.00 O ATOM 132 CB ASN A 10 4.247 -4.269 0.472 1.00 0.00 C ATOM 133 CG ASN A 10 5.755 -4.220 0.258 1.00 0.00 C ATOM 134 OD1 ASN A 10 6.502 -3.869 1.171 1.00 0.00 O ATOM 135 ND2 ASN A 10 6.220 -4.568 -0.946 1.00 0.00 N ATOM 0 H ASN A 10 5.072 -4.340 3.568 1.00 0.00 H new ATOM 0 HA ASN A 10 4.182 -2.928 2.151 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.876 -5.261 0.213 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.762 -3.562 -0.201 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.223 -4.548 -1.131 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.572 -4.854 -1.680 1.00 0.00 H new ATOM 142 N GLU A 11 1.895 -4.318 3.280 1.00 0.00 N ATOM 143 CA GLU A 11 0.456 -4.363 3.527 1.00 0.00 C ATOM 144 C GLU A 11 0.027 -3.242 4.448 1.00 0.00 C ATOM 145 O GLU A 11 0.741 -2.900 5.390 1.00 0.00 O ATOM 146 CB GLU A 11 0.018 -5.726 4.072 1.00 0.00 C ATOM 147 CG GLU A 11 -1.056 -6.407 3.231 1.00 0.00 C ATOM 148 CD GLU A 11 -0.648 -7.795 2.774 1.00 0.00 C ATOM 149 OE1 GLU A 11 0.459 -7.933 2.211 1.00 0.00 O ATOM 150 OE2 GLU A 11 -1.434 -8.743 2.981 1.00 0.00 O ATOM 0 H GLU A 11 2.481 -4.547 4.083 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.044 -4.221 2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.888 -6.380 4.132 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.356 -5.598 5.088 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.977 -6.476 3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.274 -5.791 2.359 1.00 0.00 H new ATOM 157 N TYR A 12 -1.144 -2.649 4.172 1.00 0.00 N ATOM 158 CA TYR A 12 -1.613 -1.544 5.016 1.00 0.00 C ATOM 159 C TYR A 12 -2.961 -1.849 5.651 1.00 0.00 C ATOM 160 O TYR A 12 -3.947 -2.116 4.963 1.00 0.00 O ATOM 161 CB TYR A 12 -1.651 -0.218 4.244 1.00 0.00 C ATOM 162 CG TYR A 12 -2.780 -0.086 3.245 1.00 0.00 C ATOM 163 CD1 TYR A 12 -2.752 -0.769 2.041 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.870 0.729 3.508 1.00 0.00 C ATOM 165 CE1 TYR A 12 -3.780 -0.648 1.127 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.900 0.855 2.597 1.00 0.00 C ATOM 167 CZ TYR A 12 -4.849 0.166 1.410 1.00 0.00 C ATOM 168 OH TYR A 12 -5.878 0.291 0.507 1.00 0.00 O ATOM 0 H TYR A 12 -1.762 -2.904 3.402 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.890 -1.434 5.824 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.724 0.600 4.961 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.705 -0.096 3.717 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.911 -1.408 1.813 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -3.914 1.274 4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.743 -1.191 0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.743 1.493 2.817 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.652 0.700 0.948 1.00 0.00 H new ATOM 178 N PHE A 13 -2.977 -1.809 6.982 1.00 0.00 N ATOM 179 CA PHE A 13 -4.177 -2.079 7.764 1.00 0.00 C ATOM 180 C PHE A 13 -5.094 -0.867 7.778 1.00 0.00 C ATOM 181 O PHE A 13 -4.985 -0.001 8.646 1.00 0.00 O ATOM 182 CB PHE A 13 -3.790 -2.465 9.196 1.00 0.00 C ATOM 183 CG PHE A 13 -4.962 -2.651 10.116 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.743 -3.794 10.045 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.286 -1.679 11.048 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.824 -3.964 10.890 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.364 -1.843 11.896 1.00 0.00 C ATOM 188 CZ PHE A 13 -7.135 -2.988 11.816 1.00 0.00 C ATOM 0 H PHE A 13 -2.157 -1.588 7.547 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.713 -2.908 7.302 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.212 -3.389 9.169 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.138 -1.693 9.606 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.505 -4.560 9.322 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.688 -0.782 11.113 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.425 -4.859 10.826 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.604 -1.078 12.620 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.979 -3.119 12.477 1.00 0.00 H new ATOM 198 N ASP A 14 -6.004 -0.818 6.816 1.00 0.00 N ATOM 199 CA ASP A 14 -6.949 0.286 6.725 1.00 0.00 C ATOM 200 C ASP A 14 -7.849 0.311 7.948 1.00 0.00 C ATOM 201 O ASP A 14 -8.706 -0.551 8.110 1.00 0.00 O ATOM 202 CB ASP A 14 -7.796 0.157 5.460 1.00 0.00 C ATOM 203 CG ASP A 14 -8.125 1.503 4.843 1.00 0.00 C ATOM 204 OD1 ASP A 14 -7.186 2.197 4.398 1.00 0.00 O ATOM 205 OD2 ASP A 14 -9.320 1.862 4.804 1.00 0.00 O ATOM 0 H ASP A 14 -6.108 -1.527 6.090 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.387 1.219 6.680 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.264 -0.453 4.731 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.722 -0.366 5.698 1.00 0.00 H new ATOM 210 N SER A 15 -7.654 1.302 8.812 1.00 0.00 N ATOM 211 CA SER A 15 -8.466 1.414 10.018 1.00 0.00 C ATOM 212 C SER A 15 -9.952 1.509 9.671 1.00 0.00 C ATOM 213 O SER A 15 -10.808 1.376 10.545 1.00 0.00 O ATOM 214 CB SER A 15 -8.039 2.611 10.884 1.00 0.00 C ATOM 215 OG SER A 15 -9.039 2.925 11.838 1.00 0.00 O ATOM 0 H SER A 15 -6.949 2.031 8.702 1.00 0.00 H new ATOM 0 HA SER A 15 -8.303 0.507 10.601 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.103 2.381 11.394 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.852 3.477 10.249 1.00 0.00 H new ATOM 0 HG SER A 15 -9.738 2.238 11.817 1.00 0.00 H new ATOM 221 N LEU A 16 -10.257 1.716 8.389 1.00 0.00 N ATOM 222 CA LEU A 16 -11.639 1.797 7.944 1.00 0.00 C ATOM 223 C LEU A 16 -12.117 0.421 7.489 1.00 0.00 C ATOM 224 O LEU A 16 -13.310 0.119 7.531 1.00 0.00 O ATOM 225 CB LEU A 16 -11.775 2.805 6.802 1.00 0.00 C ATOM 226 CG LEU A 16 -13.186 2.953 6.231 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.417 4.373 5.739 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.415 1.954 5.106 1.00 0.00 C ATOM 0 H LEU A 16 -9.566 1.829 7.648 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.257 2.133 8.777 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.439 3.780 7.157 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.103 2.510 5.996 1.00 0.00 H new ATOM 0 HG LEU A 16 -13.902 2.745 7.026 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.426 4.459 5.336 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.297 5.070 6.569 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.694 4.610 4.959 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.424 2.074 4.712 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.692 2.130 4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -13.293 0.941 5.489 1.00 0.00 H new ATOM 240 N LEU A 17 -11.169 -0.405 7.052 1.00 0.00 N ATOM 241 CA LEU A 17 -11.468 -1.748 6.582 1.00 0.00 C ATOM 242 C LEU A 17 -11.130 -2.798 7.638 1.00 0.00 C ATOM 243 O LEU A 17 -11.680 -3.899 7.625 1.00 0.00 O ATOM 244 CB LEU A 17 -10.678 -2.023 5.305 1.00 0.00 C ATOM 245 CG LEU A 17 -10.901 -1.007 4.184 1.00 0.00 C ATOM 246 CD1 LEU A 17 -9.705 -0.969 3.244 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.178 -1.328 3.419 1.00 0.00 C ATOM 0 H LEU A 17 -10.179 -0.161 7.015 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.537 -1.811 6.380 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.616 -2.047 5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.943 -3.014 4.937 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.009 -0.020 4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.886 -0.240 2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.812 -0.686 3.802 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.559 -1.954 2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.321 -0.595 2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.100 -2.324 2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.028 -1.295 4.100 1.00 0.00 H new ATOM 259 N HIS A 18 -10.215 -2.460 8.548 1.00 0.00 N ATOM 260 CA HIS A 18 -9.808 -3.388 9.594 1.00 0.00 C ATOM 261 C HIS A 18 -9.161 -4.620 8.983 1.00 0.00 C ATOM 262 O HIS A 18 -9.525 -5.754 9.294 1.00 0.00 O ATOM 263 CB HIS A 18 -11.006 -3.804 10.432 1.00 0.00 C ATOM 264 CG HIS A 18 -11.791 -2.652 10.976 1.00 0.00 C ATOM 265 ND1 HIS A 18 -11.260 -1.722 11.846 1.00 0.00 N ATOM 266 CD2 HIS A 18 -13.077 -2.279 10.769 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.186 -0.828 12.150 1.00 0.00 C ATOM 268 NE2 HIS A 18 -13.295 -1.143 11.509 1.00 0.00 N ATOM 0 H HIS A 18 -9.746 -1.555 8.579 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.085 -2.884 10.235 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.664 -4.426 9.825 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.661 -4.421 11.262 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.796 -2.781 10.139 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -12.056 0.016 12.811 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -14.173 -0.626 11.556 1.00 0.00 H new ATOM 277 N ALA A 19 -8.206 -4.381 8.104 1.00 0.00 N ATOM 278 CA ALA A 19 -7.503 -5.450 7.426 1.00 0.00 C ATOM 279 C ALA A 19 -6.290 -4.929 6.694 1.00 0.00 C ATOM 280 O ALA A 19 -6.395 -4.024 5.866 1.00 0.00 O ATOM 281 CB ALA A 19 -8.408 -6.131 6.418 1.00 0.00 C ATOM 0 H ALA A 19 -7.898 -3.445 7.842 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.190 -6.161 8.190 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.861 -6.931 5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.274 -6.549 6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.741 -5.403 5.678 1.00 0.00 H new ATOM 287 N CYS A 20 -5.149 -5.522 6.966 1.00 0.00 N ATOM 288 CA CYS A 20 -3.949 -5.124 6.272 1.00 0.00 C ATOM 289 C CYS A 20 -4.036 -5.602 4.832 1.00 0.00 C ATOM 290 O CYS A 20 -4.023 -6.800 4.546 1.00 0.00 O ATOM 291 CB CYS A 20 -2.687 -5.650 6.932 1.00 0.00 C ATOM 292 SG CYS A 20 -1.463 -4.349 7.289 1.00 0.00 S ATOM 0 H CYS A 20 -5.029 -6.268 7.651 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.882 -4.037 6.309 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.954 -6.152 7.862 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.232 -6.399 6.284 1.00 0.00 H new ATOM 297 N ILE A 21 -4.175 -4.641 3.952 1.00 0.00 N ATOM 298 CA ILE A 21 -4.330 -4.877 2.527 1.00 0.00 C ATOM 299 C ILE A 21 -3.173 -4.286 1.746 1.00 0.00 C ATOM 300 O ILE A 21 -2.647 -3.250 2.122 1.00 0.00 O ATOM 301 CB ILE A 21 -5.612 -4.174 2.067 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.817 -4.722 2.832 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.830 -4.292 0.563 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.999 -3.778 2.865 1.00 0.00 C ATOM 0 H ILE A 21 -4.184 -3.653 4.205 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.366 -5.952 2.351 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.500 -3.113 2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.127 -5.663 2.377 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.515 -4.947 3.855 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.751 -3.778 0.287 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.990 -3.839 0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.905 -5.344 0.288 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.815 -4.236 3.425 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.706 -2.845 3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.329 -3.572 1.847 1.00 0.00 H new ATOM 316 N PRO A 22 -2.763 -4.911 0.635 1.00 0.00 N ATOM 317 CA PRO A 22 -1.675 -4.377 -0.176 1.00 0.00 C ATOM 318 C PRO A 22 -1.994 -2.975 -0.697 1.00 0.00 C ATOM 319 O PRO A 22 -3.063 -2.740 -1.261 1.00 0.00 O ATOM 320 CB PRO A 22 -1.550 -5.372 -1.335 1.00 0.00 C ATOM 321 CG PRO A 22 -2.850 -6.103 -1.359 1.00 0.00 C ATOM 322 CD PRO A 22 -3.306 -6.161 0.076 1.00 0.00 C ATOM 0 HA PRO A 22 -0.753 -4.273 0.395 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.369 -4.858 -2.279 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.716 -6.056 -1.180 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.580 -5.586 -1.982 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.730 -7.104 -1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.392 -6.202 0.155 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.915 -7.039 0.591 1.00 0.00 H new ATOM 330 N CYS A 23 -1.061 -2.048 -0.499 1.00 0.00 N ATOM 331 CA CYS A 23 -1.240 -0.660 -0.939 1.00 0.00 C ATOM 332 C CYS A 23 -1.209 -0.552 -2.462 1.00 0.00 C ATOM 333 O CYS A 23 -1.885 0.293 -3.046 1.00 0.00 O ATOM 334 CB CYS A 23 -0.150 0.247 -0.350 1.00 0.00 C ATOM 335 SG CYS A 23 0.408 -0.213 1.323 1.00 0.00 S ATOM 0 H CYS A 23 -0.170 -2.229 -0.036 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.216 -0.334 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.710 0.239 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.524 1.271 -0.324 1.00 0.00 H new ATOM 340 N GLN A 24 -0.401 -1.403 -3.095 1.00 0.00 N ATOM 341 CA GLN A 24 -0.251 -1.403 -4.557 1.00 0.00 C ATOM 342 C GLN A 24 -1.587 -1.229 -5.266 1.00 0.00 C ATOM 343 O GLN A 24 -1.754 -0.336 -6.097 1.00 0.00 O ATOM 344 CB GLN A 24 0.412 -2.699 -5.043 1.00 0.00 C ATOM 345 CG GLN A 24 1.314 -3.366 -4.017 1.00 0.00 C ATOM 346 CD GLN A 24 2.199 -4.436 -4.625 1.00 0.00 C ATOM 347 OE1 GLN A 24 2.214 -5.579 -4.169 1.00 0.00 O ATOM 348 NE2 GLN A 24 2.945 -4.069 -5.661 1.00 0.00 N ATOM 0 H GLN A 24 0.164 -2.106 -2.618 1.00 0.00 H new ATOM 0 HA GLN A 24 0.386 -0.554 -4.804 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.367 -3.403 -5.337 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.997 -2.480 -5.936 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.939 -2.610 -3.542 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.700 -3.810 -3.233 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.901 -3.110 -6.007 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.561 -4.746 -6.111 1.00 0.00 H new ATOM 357 N LEU A 25 -2.519 -2.101 -4.941 1.00 0.00 N ATOM 358 CA LEU A 25 -3.846 -2.079 -5.545 1.00 0.00 C ATOM 359 C LEU A 25 -4.619 -0.804 -5.201 1.00 0.00 C ATOM 360 O LEU A 25 -5.704 -0.572 -5.734 1.00 0.00 O ATOM 361 CB LEU A 25 -4.647 -3.304 -5.099 1.00 0.00 C ATOM 362 CG LEU A 25 -4.400 -4.572 -5.915 1.00 0.00 C ATOM 363 CD1 LEU A 25 -4.589 -5.809 -5.050 1.00 0.00 C ATOM 364 CD2 LEU A 25 -5.324 -4.617 -7.122 1.00 0.00 C ATOM 0 H LEU A 25 -2.385 -2.844 -4.255 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.708 -2.099 -6.626 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.413 -3.511 -4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.709 -3.061 -5.146 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.370 -4.557 -6.271 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.409 -6.702 -5.648 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.886 -5.782 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.608 -5.830 -4.663 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.134 -5.527 -7.692 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.361 -4.608 -6.787 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.140 -3.748 -7.754 1.00 0.00 H new ATOM 376 N ARG A 26 -4.075 0.012 -4.302 1.00 0.00 N ATOM 377 CA ARG A 26 -4.744 1.244 -3.896 1.00 0.00 C ATOM 378 C ARG A 26 -3.854 2.472 -4.038 1.00 0.00 C ATOM 379 O ARG A 26 -4.254 3.584 -3.691 1.00 0.00 O ATOM 380 CB ARG A 26 -5.217 1.122 -2.457 1.00 0.00 C ATOM 381 CG ARG A 26 -5.978 -0.166 -2.181 1.00 0.00 C ATOM 382 CD ARG A 26 -7.428 0.108 -1.810 1.00 0.00 C ATOM 383 NE ARG A 26 -8.326 -0.131 -2.937 1.00 0.00 N ATOM 384 CZ ARG A 26 -9.580 0.313 -2.995 1.00 0.00 C ATOM 385 NH1 ARG A 26 -10.088 1.019 -1.993 1.00 0.00 N ATOM 386 NH2 ARG A 26 -10.326 0.049 -4.058 1.00 0.00 N ATOM 0 H ARG A 26 -3.179 -0.156 -3.844 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.594 1.381 -4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.355 1.176 -1.793 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.857 1.972 -2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.942 -0.806 -3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.491 -0.710 -1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.716 -0.528 -0.973 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.530 1.140 -1.476 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.971 -0.670 -3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.517 1.224 -1.173 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.049 1.357 -2.043 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.939 -0.494 -4.830 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.287 0.388 -4.104 1.00 0.00 H new ATOM 400 N CYS A 27 -2.657 2.266 -4.544 1.00 0.00 N ATOM 401 CA CYS A 27 -1.699 3.354 -4.742 1.00 0.00 C ATOM 402 C CYS A 27 -2.148 4.285 -5.873 1.00 0.00 C ATOM 403 O CYS A 27 -1.405 4.523 -6.825 1.00 0.00 O ATOM 404 CB CYS A 27 -0.311 2.788 -5.053 1.00 0.00 C ATOM 405 SG CYS A 27 0.440 1.858 -3.677 1.00 0.00 S ATOM 0 H CYS A 27 -2.314 1.349 -4.831 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.652 3.933 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.384 2.134 -5.922 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.351 3.609 -5.326 1.00 0.00 H new ATOM 410 N SER A 28 -3.371 4.800 -5.765 1.00 0.00 N ATOM 411 CA SER A 28 -3.924 5.677 -6.758 1.00 0.00 C ATOM 412 C SER A 28 -5.246 6.276 -6.276 1.00 0.00 C ATOM 413 O SER A 28 -6.312 5.940 -6.790 1.00 0.00 O ATOM 414 CB SER A 28 -4.139 4.888 -8.034 1.00 0.00 C ATOM 415 OG SER A 28 -3.094 5.114 -8.964 1.00 0.00 O ATOM 0 H SER A 28 -3.996 4.612 -4.981 1.00 0.00 H new ATOM 0 HA SER A 28 -3.233 6.500 -6.941 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.197 3.825 -7.801 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.093 5.169 -8.481 1.00 0.00 H new ATOM 0 HG SER A 28 -2.229 4.969 -8.526 1.00 0.00 H new ATOM 421 N SER A 29 -5.173 7.157 -5.279 1.00 0.00 N ATOM 422 CA SER A 29 -6.364 7.789 -4.726 1.00 0.00 C ATOM 423 C SER A 29 -7.214 6.774 -3.980 1.00 0.00 C ATOM 424 O SER A 29 -7.198 5.583 -4.294 1.00 0.00 O ATOM 425 CB SER A 29 -7.176 8.452 -5.832 1.00 0.00 C ATOM 426 OG SER A 29 -8.118 7.554 -6.396 1.00 0.00 O ATOM 0 H SER A 29 -4.300 7.448 -4.839 1.00 0.00 H new ATOM 0 HA SER A 29 -6.048 8.556 -4.019 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.696 9.322 -5.431 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.505 8.813 -6.611 1.00 0.00 H new ATOM 0 HG SER A 29 -7.683 6.694 -6.576 1.00 0.00 H new ATOM 432 N ASN A 30 -7.932 7.258 -2.975 1.00 0.00 N ATOM 433 CA ASN A 30 -8.783 6.414 -2.139 1.00 0.00 C ATOM 434 C ASN A 30 -7.959 5.841 -0.999 1.00 0.00 C ATOM 435 O ASN A 30 -7.551 4.681 -1.032 1.00 0.00 O ATOM 436 CB ASN A 30 -9.428 5.284 -2.950 1.00 0.00 C ATOM 437 CG ASN A 30 -10.804 4.912 -2.430 1.00 0.00 C ATOM 438 OD1 ASN A 30 -11.049 3.766 -2.055 1.00 0.00 O ATOM 439 ND2 ASN A 30 -11.710 5.882 -2.404 1.00 0.00 N ATOM 0 H ASN A 30 -7.943 8.244 -2.715 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.589 7.028 -1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.507 5.589 -3.994 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.782 4.406 -2.922 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.652 5.691 -2.063 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.464 6.818 -2.725 1.00 0.00 H new ATOM 446 N THR A 31 -7.706 6.681 0.002 1.00 0.00 N ATOM 447 CA THR A 31 -6.915 6.306 1.162 1.00 0.00 C ATOM 448 C THR A 31 -5.422 6.417 0.830 1.00 0.00 C ATOM 449 O THR A 31 -4.891 5.614 0.061 1.00 0.00 O ATOM 450 CB THR A 31 -7.307 4.900 1.632 1.00 0.00 C ATOM 451 OG1 THR A 31 -7.567 4.895 3.024 1.00 0.00 O ATOM 452 CG2 THR A 31 -6.279 3.820 1.356 1.00 0.00 C ATOM 0 H THR A 31 -8.046 7.642 0.028 1.00 0.00 H new ATOM 0 HA THR A 31 -7.117 6.989 1.987 1.00 0.00 H new ATOM 0 HB THR A 31 -8.195 4.662 1.047 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.438 3.990 3.378 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.648 2.863 1.725 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.103 3.751 0.283 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.346 4.068 1.862 1.00 0.00 H new ATOM 460 N PRO A 32 -4.724 7.443 1.363 1.00 0.00 N ATOM 461 CA PRO A 32 -3.303 7.651 1.066 1.00 0.00 C ATOM 462 C PRO A 32 -2.389 6.639 1.752 1.00 0.00 C ATOM 463 O PRO A 32 -2.674 6.167 2.853 1.00 0.00 O ATOM 464 CB PRO A 32 -3.029 9.065 1.583 1.00 0.00 C ATOM 465 CG PRO A 32 -4.017 9.266 2.674 1.00 0.00 C ATOM 466 CD PRO A 32 -5.263 8.497 2.252 1.00 0.00 C ATOM 0 HA PRO A 32 -3.098 7.523 0.003 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -2.008 9.161 1.951 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.154 9.806 0.794 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.632 8.895 3.624 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -4.238 10.324 2.811 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.784 8.073 3.110 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.975 9.138 1.732 1.00 0.00 H new ATOM 474 N PRO A 33 -1.267 6.296 1.093 1.00 0.00 N ATOM 475 CA PRO A 33 -0.288 5.342 1.611 1.00 0.00 C ATOM 476 C PRO A 33 0.738 5.991 2.519 1.00 0.00 C ATOM 477 O PRO A 33 1.827 6.351 2.082 1.00 0.00 O ATOM 478 CB PRO A 33 0.372 4.833 0.335 1.00 0.00 C ATOM 479 CG PRO A 33 0.363 6.012 -0.578 1.00 0.00 C ATOM 480 CD PRO A 33 -0.862 6.819 -0.228 1.00 0.00 C ATOM 0 HA PRO A 33 -0.745 4.567 2.226 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.387 4.484 0.524 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.179 3.995 -0.091 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.268 6.607 -0.452 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.333 5.695 -1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.639 7.885 -0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.651 6.689 -0.968 1.00 0.00 H new ATOM 488 N LEU A 34 0.392 6.139 3.788 1.00 0.00 N ATOM 489 CA LEU A 34 1.320 6.741 4.733 1.00 0.00 C ATOM 490 C LEU A 34 2.527 5.833 4.938 1.00 0.00 C ATOM 491 O LEU A 34 3.669 6.288 4.855 1.00 0.00 O ATOM 492 CB LEU A 34 0.639 7.082 6.067 1.00 0.00 C ATOM 493 CG LEU A 34 -0.717 7.782 5.950 1.00 0.00 C ATOM 494 CD1 LEU A 34 -1.242 8.162 7.327 1.00 0.00 C ATOM 495 CD2 LEU A 34 -0.609 9.013 5.062 1.00 0.00 C ATOM 0 H LEU A 34 -0.506 5.857 4.182 1.00 0.00 H new ATOM 0 HA LEU A 34 1.666 7.684 4.310 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.506 6.161 6.634 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.309 7.718 6.646 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.422 7.089 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.207 8.659 7.224 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.359 7.263 7.932 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.537 8.837 7.812 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.583 9.497 4.991 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.112 9.709 5.491 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.278 8.716 4.067 1.00 0.00 H new ATOM 507 N THR A 35 2.289 4.545 5.167 1.00 0.00 N ATOM 508 CA THR A 35 3.375 3.604 5.333 1.00 0.00 C ATOM 509 C THR A 35 3.774 3.022 3.978 1.00 0.00 C ATOM 510 O THR A 35 4.642 2.152 3.903 1.00 0.00 O ATOM 511 CB THR A 35 2.968 2.481 6.288 1.00 0.00 C ATOM 512 OG1 THR A 35 4.055 1.604 6.525 1.00 0.00 O ATOM 513 CG2 THR A 35 1.811 1.649 5.777 1.00 0.00 C ATOM 0 H THR A 35 1.357 4.137 5.240 1.00 0.00 H new ATOM 0 HA THR A 35 4.229 4.129 5.760 1.00 0.00 H new ATOM 0 HB THR A 35 2.657 2.982 7.205 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.676 1.640 5.767 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.574 0.871 6.503 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.940 2.288 5.632 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.085 1.189 4.828 1.00 0.00 H new ATOM 521 N CYS A 36 3.128 3.492 2.901 1.00 0.00 N ATOM 522 CA CYS A 36 3.432 2.985 1.569 1.00 0.00 C ATOM 523 C CYS A 36 3.790 4.098 0.582 1.00 0.00 C ATOM 524 O CYS A 36 4.153 3.820 -0.560 1.00 0.00 O ATOM 525 CB CYS A 36 2.246 2.181 1.032 1.00 0.00 C ATOM 526 SG CYS A 36 2.345 0.394 1.372 1.00 0.00 S ATOM 0 H CYS A 36 2.405 4.210 2.931 1.00 0.00 H new ATOM 0 HA CYS A 36 4.308 2.343 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.327 2.573 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.176 2.332 -0.045 1.00 0.00 H new ATOM 531 N GLN A 37 3.679 5.354 1.010 1.00 0.00 N ATOM 532 CA GLN A 37 3.979 6.492 0.139 1.00 0.00 C ATOM 533 C GLN A 37 5.279 6.292 -0.632 1.00 0.00 C ATOM 534 O GLN A 37 5.441 6.809 -1.737 1.00 0.00 O ATOM 535 CB GLN A 37 4.048 7.784 0.959 1.00 0.00 C ATOM 536 CG GLN A 37 2.916 8.756 0.666 1.00 0.00 C ATOM 537 CD GLN A 37 2.587 9.641 1.851 1.00 0.00 C ATOM 538 OE1 GLN A 37 1.431 9.745 2.262 1.00 0.00 O ATOM 539 NE2 GLN A 37 3.605 10.288 2.407 1.00 0.00 N ATOM 0 H GLN A 37 3.384 5.611 1.952 1.00 0.00 H new ATOM 0 HA GLN A 37 3.171 6.568 -0.589 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.033 7.532 2.019 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.999 8.278 0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.189 9.381 -0.184 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.027 8.196 0.377 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.547 10.173 2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.444 10.900 3.207 1.00 0.00 H new ATOM 548 N ARG A 38 6.194 5.535 -0.051 1.00 0.00 N ATOM 549 CA ARG A 38 7.470 5.265 -0.691 1.00 0.00 C ATOM 550 C ARG A 38 7.303 4.166 -1.739 1.00 0.00 C ATOM 551 O ARG A 38 7.842 4.260 -2.841 1.00 0.00 O ATOM 552 CB ARG A 38 8.509 4.879 0.376 1.00 0.00 C ATOM 553 CG ARG A 38 9.522 3.830 -0.061 1.00 0.00 C ATOM 554 CD ARG A 38 10.953 4.295 0.168 1.00 0.00 C ATOM 555 NE ARG A 38 11.234 4.515 1.585 1.00 0.00 N ATOM 556 CZ ARG A 38 11.255 5.715 2.167 1.00 0.00 C ATOM 557 NH1 ARG A 38 10.990 6.812 1.467 1.00 0.00 N ATOM 558 NH2 ARG A 38 11.539 5.816 3.458 1.00 0.00 N ATOM 0 H ARG A 38 6.077 5.097 0.863 1.00 0.00 H new ATOM 0 HA ARG A 38 7.826 6.160 -1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.047 5.777 0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 38 7.983 4.510 1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.348 2.905 0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.378 3.604 -1.118 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.644 3.551 -0.228 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.128 5.218 -0.384 1.00 0.00 H new ATOM 0 HE ARG A 38 11.426 3.699 2.166 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.768 6.742 0.474 1.00 0.00 H new ATOM 0 HH12 ARG A 38 11.009 7.725 1.922 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.741 4.978 4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.556 6.732 3.906 1.00 0.00 H new ATOM 572 N TYR A 39 6.553 3.128 -1.386 1.00 0.00 N ATOM 573 CA TYR A 39 6.321 2.008 -2.285 1.00 0.00 C ATOM 574 C TYR A 39 5.315 2.350 -3.374 1.00 0.00 C ATOM 575 O TYR A 39 5.456 1.909 -4.515 1.00 0.00 O ATOM 576 CB TYR A 39 5.842 0.786 -1.500 1.00 0.00 C ATOM 577 CG TYR A 39 5.827 -0.481 -2.320 1.00 0.00 C ATOM 578 CD1 TYR A 39 4.842 -0.696 -3.277 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.804 -1.453 -2.152 1.00 0.00 C ATOM 580 CE1 TYR A 39 4.831 -1.848 -4.040 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.801 -2.606 -2.915 1.00 0.00 C ATOM 582 CZ TYR A 39 5.812 -2.799 -3.856 1.00 0.00 C ATOM 583 OH TYR A 39 5.807 -3.946 -4.618 1.00 0.00 O ATOM 0 H TYR A 39 6.094 3.041 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 39 7.271 1.780 -2.769 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.488 0.643 -0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.838 0.977 -1.120 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.074 0.048 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 39 7.578 -1.306 -1.414 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.057 -2.003 -4.777 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.570 -3.352 -2.775 1.00 0.00 H new ATOM 0 HH TYR A 39 6.567 -4.511 -4.364 1.00 0.00 H new ATOM 593 N CYS A 40 4.302 3.133 -3.029 1.00 0.00 N ATOM 594 CA CYS A 40 3.294 3.513 -4.007 1.00 0.00 C ATOM 595 C CYS A 40 3.938 4.295 -5.139 1.00 0.00 C ATOM 596 O CYS A 40 3.644 4.060 -6.311 1.00 0.00 O ATOM 597 CB CYS A 40 2.171 4.321 -3.352 1.00 0.00 C ATOM 598 SG CYS A 40 1.019 3.302 -2.374 1.00 0.00 S ATOM 0 H CYS A 40 4.158 3.512 -2.093 1.00 0.00 H new ATOM 0 HA CYS A 40 2.850 2.607 -4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.610 5.081 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.612 4.846 -4.127 1.00 0.00 H new ATOM 603 N ASN A 41 4.846 5.199 -4.792 1.00 0.00 N ATOM 604 CA ASN A 41 5.548 5.975 -5.798 1.00 0.00 C ATOM 605 C ASN A 41 6.393 5.054 -6.667 1.00 0.00 C ATOM 606 O ASN A 41 6.749 5.392 -7.795 1.00 0.00 O ATOM 607 CB ASN A 41 6.394 7.081 -5.145 1.00 0.00 C ATOM 608 CG ASN A 41 7.891 6.895 -5.335 1.00 0.00 C ATOM 609 OD1 ASN A 41 8.560 7.733 -5.938 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.420 5.792 -4.820 1.00 0.00 N ATOM 0 H ASN A 41 5.110 5.409 -3.829 1.00 0.00 H new ATOM 0 HA ASN A 41 4.818 6.469 -6.440 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.100 8.045 -5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.173 7.114 -4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.419 5.612 -4.917 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.827 5.124 -4.327 1.00 0.00 H new ATOM 617 N ALA A 42 6.677 3.875 -6.136 1.00 0.00 N ATOM 618 CA ALA A 42 7.445 2.877 -6.862 1.00 0.00 C ATOM 619 C ALA A 42 6.517 1.806 -7.415 1.00 0.00 C ATOM 620 O ALA A 42 6.922 0.671 -7.665 1.00 0.00 O ATOM 621 CB ALA A 42 8.511 2.261 -5.969 1.00 0.00 C ATOM 0 H ALA A 42 6.386 3.586 -5.202 1.00 0.00 H new ATOM 0 HA ALA A 42 7.950 3.364 -7.696 1.00 0.00 H new ATOM 0 HB1 ALA A 42 9.073 1.517 -6.534 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.189 3.040 -5.621 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.036 1.783 -5.112 1.00 0.00 H new ATOM 627 N SER A 43 5.262 2.195 -7.604 1.00 0.00 N ATOM 628 CA SER A 43 4.239 1.301 -8.127 1.00 0.00 C ATOM 629 C SER A 43 3.004 2.089 -8.557 1.00 0.00 C ATOM 630 O SER A 43 1.886 1.577 -8.517 1.00 0.00 O ATOM 631 CB SER A 43 3.855 0.259 -7.075 1.00 0.00 C ATOM 632 OG SER A 43 3.343 0.879 -5.908 1.00 0.00 O ATOM 0 H SER A 43 4.926 3.136 -7.399 1.00 0.00 H new ATOM 0 HA SER A 43 4.646 0.789 -8.999 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.109 -0.421 -7.487 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.727 -0.342 -6.819 1.00 0.00 H new ATOM 0 HG SER A 43 4.086 1.173 -5.341 1.00 0.00 H new ATOM 638 N VAL A 44 3.215 3.339 -8.971 1.00 0.00 N ATOM 639 CA VAL A 44 2.126 4.195 -9.414 1.00 0.00 C ATOM 640 C VAL A 44 2.252 4.488 -10.896 1.00 0.00 C ATOM 641 O VAL A 44 2.113 5.627 -11.343 1.00 0.00 O ATOM 642 CB VAL A 44 2.075 5.522 -8.632 1.00 0.00 C ATOM 643 CG1 VAL A 44 1.444 5.318 -7.262 1.00 0.00 C ATOM 644 CG2 VAL A 44 3.469 6.123 -8.504 1.00 0.00 C ATOM 0 H VAL A 44 4.135 3.778 -9.007 1.00 0.00 H new ATOM 0 HA VAL A 44 1.199 3.655 -9.222 1.00 0.00 H new ATOM 0 HB VAL A 44 1.452 6.223 -9.188 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.419 6.268 -6.728 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.428 4.942 -7.382 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.033 4.598 -6.694 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.412 7.059 -7.949 1.00 0.00 H new ATOM 0 HG22 VAL A 44 4.118 5.426 -7.974 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.875 6.314 -9.497 1.00 0.00 H new