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 Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -2.92! C(o=-2.9!,f=-5!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -17:sc= 0.884 USER MOD Single : A 30 ASN : amide:sc= -0.138 K(o=-0.14,f=-0.69) USER MOD Single : A 31 THR OG1 : rot -61:sc= 0.52 USER MOD Single : A 35 THR OG1 : rot -26:sc= 0.566 USER MOD Single : A 37 GLN : amide:sc= -1.09 K(o=-1.1,f=-3.5!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.249 K(o=0.25,f=-0.67) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 -2.310 -11.178 5.164 1.00 0.00 N ATOM 91 CA CYS A 7 -1.852 -10.075 4.325 1.00 0.00 C ATOM 92 C CYS A 7 -0.410 -10.263 3.881 1.00 0.00 C ATOM 93 O CYS A 7 0.481 -10.472 4.706 1.00 0.00 O ATOM 94 CB CYS A 7 -1.968 -8.723 5.047 1.00 0.00 C ATOM 95 SG CYS A 7 -1.876 -8.794 6.865 1.00 0.00 S ATOM 0 HA CYS A 7 -2.502 -10.075 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.175 -8.069 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.915 -8.261 4.766 1.00 0.00 H new ATOM 100 N SER A 8 -0.180 -10.150 2.579 1.00 0.00 N ATOM 101 CA SER A 8 1.164 -10.262 2.040 1.00 0.00 C ATOM 102 C SER A 8 2.000 -9.100 2.563 1.00 0.00 C ATOM 103 O SER A 8 1.470 -8.027 2.848 1.00 0.00 O ATOM 104 CB SER A 8 1.139 -10.257 0.510 1.00 0.00 C ATOM 105 OG SER A 8 0.311 -11.292 0.008 1.00 0.00 O ATOM 0 H SER A 8 -0.905 -9.982 1.882 1.00 0.00 H new ATOM 0 HA SER A 8 1.605 -11.206 2.360 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.778 -9.293 0.153 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.152 -10.380 0.127 1.00 0.00 H new ATOM 0 HG SER A 8 0.311 -11.265 -0.972 1.00 0.00 H new ATOM 111 N GLN A 9 3.296 -9.323 2.712 1.00 0.00 N ATOM 112 CA GLN A 9 4.198 -8.301 3.232 1.00 0.00 C ATOM 113 C GLN A 9 3.902 -6.913 2.678 1.00 0.00 C ATOM 114 O GLN A 9 3.609 -6.737 1.496 1.00 0.00 O ATOM 115 CB GLN A 9 5.653 -8.680 2.942 1.00 0.00 C ATOM 116 CG GLN A 9 6.542 -8.688 4.175 1.00 0.00 C ATOM 117 CD GLN A 9 6.919 -10.090 4.613 1.00 0.00 C ATOM 118 OE1 GLN A 9 6.130 -10.786 5.251 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.131 -10.511 4.271 1.00 0.00 N ATOM 0 H GLN A 9 3.751 -10.206 2.480 1.00 0.00 H new ATOM 0 HA GLN A 9 4.035 -8.257 4.309 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.677 -9.668 2.482 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.063 -7.980 2.214 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.449 -8.120 3.968 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.028 -8.182 4.992 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.753 -9.900 3.741 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.440 -11.446 4.538 1.00 0.00 H new ATOM 128 N ASN A 10 4.001 -5.934 3.569 1.00 0.00 N ATOM 129 CA ASN A 10 3.772 -4.534 3.238 1.00 0.00 C ATOM 130 C ASN A 10 2.309 -4.226 2.976 1.00 0.00 C ATOM 131 O ASN A 10 1.988 -3.302 2.225 1.00 0.00 O ATOM 132 CB ASN A 10 4.620 -4.100 2.042 1.00 0.00 C ATOM 133 CG ASN A 10 4.670 -2.592 1.902 1.00 0.00 C ATOM 134 OD1 ASN A 10 4.228 -2.035 0.897 1.00 0.00 O ATOM 135 ND2 ASN A 10 5.203 -1.921 2.917 1.00 0.00 N ATOM 0 H ASN A 10 4.244 -6.091 4.547 1.00 0.00 H new ATOM 0 HA ASN A 10 4.076 -3.962 4.115 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.632 -4.488 2.155 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.212 -4.536 1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.258 -0.903 2.883 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.557 -2.424 3.731 1.00 0.00 H new ATOM 142 N GLU A 11 1.421 -4.971 3.611 1.00 0.00 N ATOM 143 CA GLU A 11 0.000 -4.716 3.451 1.00 0.00 C ATOM 144 C GLU A 11 -0.434 -3.612 4.397 1.00 0.00 C ATOM 145 O GLU A 11 0.178 -3.417 5.447 1.00 0.00 O ATOM 146 CB GLU A 11 -0.805 -5.991 3.677 1.00 0.00 C ATOM 147 CG GLU A 11 -1.718 -6.350 2.517 1.00 0.00 C ATOM 148 CD GLU A 11 -1.293 -7.610 1.797 1.00 0.00 C ATOM 149 OE1 GLU A 11 -0.223 -7.595 1.156 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.037 -8.609 1.867 1.00 0.00 O ATOM 0 H GLU A 11 1.653 -5.746 4.233 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.190 -4.387 2.429 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.117 -6.818 3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.406 -5.876 4.579 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.735 -6.476 2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.738 -5.522 1.808 1.00 0.00 H new ATOM 157 N TYR A 12 -1.487 -2.879 4.029 1.00 0.00 N ATOM 158 CA TYR A 12 -1.950 -1.783 4.886 1.00 0.00 C ATOM 159 C TYR A 12 -3.220 -2.157 5.626 1.00 0.00 C ATOM 160 O TYR A 12 -4.257 -2.424 5.023 1.00 0.00 O ATOM 161 CB TYR A 12 -2.120 -0.475 4.104 1.00 0.00 C ATOM 162 CG TYR A 12 -3.398 -0.346 3.298 1.00 0.00 C ATOM 163 CD1 TYR A 12 -4.585 0.039 3.902 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.409 -0.582 1.929 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.745 0.182 3.169 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.566 -0.444 1.189 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.732 -0.062 1.813 1.00 0.00 C ATOM 168 OH TYR A 12 -6.887 0.078 1.079 1.00 0.00 O ATOM 0 H TYR A 12 -2.022 -3.016 3.171 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.173 -1.610 5.631 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.072 0.356 4.808 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.273 -0.367 3.426 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.602 0.230 4.965 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.496 -0.879 1.435 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.660 0.484 3.656 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.556 -0.635 0.126 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.705 -0.131 0.139 1.00 0.00 H new ATOM 178 N PHE A 13 -3.105 -2.177 6.949 1.00 0.00 N ATOM 179 CA PHE A 13 -4.213 -2.527 7.832 1.00 0.00 C ATOM 180 C PHE A 13 -5.080 -1.312 8.128 1.00 0.00 C ATOM 181 O PHE A 13 -4.854 -0.597 9.104 1.00 0.00 O ATOM 182 CB PHE A 13 -3.660 -3.114 9.136 1.00 0.00 C ATOM 183 CG PHE A 13 -4.703 -3.702 10.047 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.423 -2.893 10.911 1.00 0.00 C ATOM 185 CD2 PHE A 13 -4.951 -5.068 10.052 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.371 -3.431 11.760 1.00 0.00 C ATOM 187 CE2 PHE A 13 -5.899 -5.610 10.899 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.608 -4.791 11.754 1.00 0.00 C ATOM 0 H PHE A 13 -2.240 -1.951 7.441 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.836 -3.269 7.334 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.932 -3.887 8.891 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.125 -2.331 9.674 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.241 -1.828 10.921 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.397 -5.714 9.387 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.926 -2.788 12.427 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.085 -6.674 10.892 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.348 -5.214 12.418 1.00 0.00 H new ATOM 198 N ASP A 14 -6.078 -1.090 7.284 1.00 0.00 N ATOM 199 CA ASP A 14 -6.988 0.038 7.464 1.00 0.00 C ATOM 200 C ASP A 14 -7.807 -0.138 8.727 1.00 0.00 C ATOM 201 O ASP A 14 -8.735 -0.939 8.765 1.00 0.00 O ATOM 202 CB ASP A 14 -7.925 0.189 6.263 1.00 0.00 C ATOM 203 CG ASP A 14 -7.717 1.502 5.533 1.00 0.00 C ATOM 204 OD1 ASP A 14 -6.549 1.920 5.384 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.722 2.113 5.112 1.00 0.00 O ATOM 0 H ASP A 14 -6.280 -1.672 6.471 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.383 0.941 7.549 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.763 -0.638 5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.959 0.124 6.601 1.00 0.00 H new ATOM 210 N SER A 15 -7.472 0.624 9.757 1.00 0.00 N ATOM 211 CA SER A 15 -8.194 0.548 11.019 1.00 0.00 C ATOM 212 C SER A 15 -9.696 0.677 10.787 1.00 0.00 C ATOM 213 O SER A 15 -10.501 0.226 11.602 1.00 0.00 O ATOM 214 CB SER A 15 -7.717 1.640 11.978 1.00 0.00 C ATOM 215 OG SER A 15 -7.597 2.887 11.315 1.00 0.00 O ATOM 0 H SER A 15 -6.708 1.300 9.745 1.00 0.00 H new ATOM 0 HA SER A 15 -7.992 -0.425 11.467 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.419 1.732 12.807 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.755 1.358 12.405 1.00 0.00 H new ATOM 0 HG SER A 15 -7.292 3.568 11.951 1.00 0.00 H new ATOM 221 N LEU A 16 -10.065 1.284 9.664 1.00 0.00 N ATOM 222 CA LEU A 16 -11.468 1.459 9.319 1.00 0.00 C ATOM 223 C LEU A 16 -12.027 0.181 8.700 1.00 0.00 C ATOM 224 O LEU A 16 -13.209 -0.130 8.846 1.00 0.00 O ATOM 225 CB LEU A 16 -11.629 2.627 8.344 1.00 0.00 C ATOM 226 CG LEU A 16 -12.957 3.381 8.441 1.00 0.00 C ATOM 227 CD1 LEU A 16 -14.101 2.519 7.922 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.218 3.819 9.874 1.00 0.00 C ATOM 0 H LEU A 16 -9.411 1.662 8.979 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.025 1.679 10.230 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.816 3.333 8.511 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.518 2.249 7.328 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.894 4.273 7.818 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -15.037 3.072 7.999 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.917 2.260 6.879 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -14.168 1.607 8.516 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.167 4.354 9.924 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -13.261 2.942 10.520 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.414 4.475 10.206 1.00 0.00 H new ATOM 240 N LEU A 17 -11.162 -0.548 8.004 1.00 0.00 N ATOM 241 CA LEU A 17 -11.544 -1.790 7.344 1.00 0.00 C ATOM 242 C LEU A 17 -11.161 -3.015 8.173 1.00 0.00 C ATOM 243 O LEU A 17 -11.700 -4.103 7.962 1.00 0.00 O ATOM 244 CB LEU A 17 -10.863 -1.875 5.979 1.00 0.00 C ATOM 245 CG LEU A 17 -11.154 -0.709 5.033 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.219 -0.749 3.834 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.606 -0.741 4.582 1.00 0.00 C ATOM 0 H LEU A 17 -10.181 -0.296 7.882 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.628 -1.784 7.229 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.786 -1.938 6.132 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.171 -2.801 5.494 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.981 0.224 5.570 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.441 0.088 3.172 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.186 -0.678 4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.359 -1.686 3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.797 0.095 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.805 -1.678 4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.259 -0.663 5.451 1.00 0.00 H new ATOM 259 N HIS A 18 -10.218 -2.848 9.100 1.00 0.00 N ATOM 260 CA HIS A 18 -9.767 -3.961 9.928 1.00 0.00 C ATOM 261 C HIS A 18 -9.217 -5.077 9.047 1.00 0.00 C ATOM 262 O HIS A 18 -9.434 -6.261 9.306 1.00 0.00 O ATOM 263 CB HIS A 18 -10.922 -4.487 10.773 1.00 0.00 C ATOM 264 CG HIS A 18 -10.793 -4.176 12.232 1.00 0.00 C ATOM 265 ND1 HIS A 18 -10.595 -5.145 13.194 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.843 -2.996 12.895 1.00 0.00 C ATOM 267 CE1 HIS A 18 -10.528 -4.575 14.384 1.00 0.00 C ATOM 268 NE2 HIS A 18 -10.675 -3.272 14.229 1.00 0.00 N ATOM 0 H HIS A 18 -9.756 -1.960 9.294 1.00 0.00 H new ATOM 0 HA HIS A 18 -8.976 -3.609 10.590 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.855 -4.062 10.401 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.991 -5.567 10.646 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.988 -2.020 12.456 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.379 -5.087 15.323 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.665 -2.582 14.980 1.00 0.00 H new ATOM 277 N ALA A 19 -8.513 -4.682 7.997 1.00 0.00 N ATOM 278 CA ALA A 19 -7.942 -5.623 7.059 1.00 0.00 C ATOM 279 C ALA A 19 -6.687 -5.074 6.417 1.00 0.00 C ATOM 280 O ALA A 19 -6.725 -4.063 5.714 1.00 0.00 O ATOM 281 CB ALA A 19 -8.936 -5.951 5.962 1.00 0.00 C ATOM 0 H ALA A 19 -8.325 -3.704 7.776 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.693 -6.522 7.622 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.489 -6.660 5.266 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.832 -6.390 6.402 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.203 -5.039 5.429 1.00 0.00 H new ATOM 287 N CYS A 20 -5.590 -5.762 6.627 1.00 0.00 N ATOM 288 CA CYS A 20 -4.341 -5.358 6.015 1.00 0.00 C ATOM 289 C CYS A 20 -4.413 -5.652 4.516 1.00 0.00 C ATOM 290 O CYS A 20 -4.439 -6.808 4.092 1.00 0.00 O ATOM 291 CB CYS A 20 -3.121 -6.033 6.666 1.00 0.00 C ATOM 292 SG CYS A 20 -3.441 -7.646 7.458 1.00 0.00 S ATOM 0 H CYS A 20 -5.533 -6.597 7.211 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.204 -4.288 6.173 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.354 -6.169 5.904 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.710 -5.356 7.415 1.00 0.00 H new ATOM 297 N ILE A 21 -4.510 -4.582 3.732 1.00 0.00 N ATOM 298 CA ILE A 21 -4.652 -4.671 2.277 1.00 0.00 C ATOM 299 C ILE A 21 -3.449 -4.096 1.535 1.00 0.00 C ATOM 300 O ILE A 21 -2.855 -3.120 1.978 1.00 0.00 O ATOM 301 CB ILE A 21 -5.888 -3.872 1.845 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.120 -4.321 2.634 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.137 -3.999 0.349 1.00 0.00 C ATOM 304 CD1 ILE A 21 -8.133 -3.220 2.858 1.00 0.00 C ATOM 0 H ILE A 21 -4.493 -3.626 4.086 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.740 -5.729 2.028 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.697 -2.821 2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.601 -5.143 2.103 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.800 -4.710 3.600 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.020 -3.421 0.077 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.273 -3.621 -0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.297 -5.047 0.094 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.978 -3.613 3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.669 -2.407 3.416 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.483 -2.846 1.896 1.00 0.00 H new ATOM 316 N PRO A 22 -3.074 -4.681 0.381 1.00 0.00 N ATOM 317 CA PRO A 22 -1.938 -4.191 -0.408 1.00 0.00 C ATOM 318 C PRO A 22 -2.177 -2.792 -0.963 1.00 0.00 C ATOM 319 O PRO A 22 -3.226 -2.509 -1.539 1.00 0.00 O ATOM 320 CB PRO A 22 -1.810 -5.210 -1.551 1.00 0.00 C ATOM 321 CG PRO A 22 -2.593 -6.398 -1.104 1.00 0.00 C ATOM 322 CD PRO A 22 -3.707 -5.852 -0.250 1.00 0.00 C ATOM 0 HA PRO A 22 -1.036 -4.107 0.199 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.204 -4.807 -2.484 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.767 -5.471 -1.731 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.988 -6.951 -1.957 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.968 -7.089 -0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.576 -5.573 -0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.046 -6.578 0.489 1.00 0.00 H new ATOM 330 N CYS A 23 -1.187 -1.922 -0.785 1.00 0.00 N ATOM 331 CA CYS A 23 -1.279 -0.543 -1.263 1.00 0.00 C ATOM 332 C CYS A 23 -1.040 -0.467 -2.767 1.00 0.00 C ATOM 333 O CYS A 23 -1.481 0.473 -3.425 1.00 0.00 O ATOM 334 CB CYS A 23 -0.272 0.357 -0.536 1.00 0.00 C ATOM 335 SG CYS A 23 0.072 -0.129 1.187 1.00 0.00 S ATOM 0 H CYS A 23 -0.311 -2.146 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.288 -0.190 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.664 0.357 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.647 1.380 -0.543 1.00 0.00 H new ATOM 340 N GLN A 24 -0.336 -1.461 -3.306 1.00 0.00 N ATOM 341 CA GLN A 24 -0.033 -1.511 -4.736 1.00 0.00 C ATOM 342 C GLN A 24 -1.263 -1.194 -5.579 1.00 0.00 C ATOM 343 O GLN A 24 -1.222 -0.343 -6.468 1.00 0.00 O ATOM 344 CB GLN A 24 0.515 -2.890 -5.107 1.00 0.00 C ATOM 345 CG GLN A 24 0.747 -3.075 -6.597 1.00 0.00 C ATOM 346 CD GLN A 24 1.655 -4.250 -6.905 1.00 0.00 C ATOM 347 OE1 GLN A 24 2.872 -4.169 -6.737 1.00 0.00 O ATOM 348 NE2 GLN A 24 1.066 -5.349 -7.357 1.00 0.00 N ATOM 0 H GLN A 24 0.037 -2.246 -2.772 1.00 0.00 H new ATOM 0 HA GLN A 24 0.721 -0.753 -4.946 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.455 -3.052 -4.579 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.181 -3.653 -4.759 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.212 -3.221 -7.095 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.184 -2.165 -7.008 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.054 -5.371 -7.481 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.625 -6.172 -7.581 1.00 0.00 H new ATOM 357 N LEU A 25 -2.347 -1.889 -5.288 1.00 0.00 N ATOM 358 CA LEU A 25 -3.601 -1.702 -6.006 1.00 0.00 C ATOM 359 C LEU A 25 -4.226 -0.336 -5.711 1.00 0.00 C ATOM 360 O LEU A 25 -5.258 0.017 -6.283 1.00 0.00 O ATOM 361 CB LEU A 25 -4.589 -2.814 -5.647 1.00 0.00 C ATOM 362 CG LEU A 25 -5.790 -2.943 -6.590 1.00 0.00 C ATOM 363 CD1 LEU A 25 -5.914 -4.366 -7.113 1.00 0.00 C ATOM 364 CD2 LEU A 25 -7.071 -2.521 -5.884 1.00 0.00 C ATOM 0 H LEU A 25 -2.387 -2.595 -4.553 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.377 -1.745 -7.072 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.054 -3.764 -5.632 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.957 -2.640 -4.636 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.629 -2.280 -7.440 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.773 -4.435 -7.780 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.009 -4.634 -7.658 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.049 -5.051 -6.276 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.913 -2.619 -6.569 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.234 -3.158 -5.015 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.984 -1.483 -5.562 1.00 0.00 H new ATOM 376 N ARG A 26 -3.601 0.430 -4.819 1.00 0.00 N ATOM 377 CA ARG A 26 -4.108 1.756 -4.460 1.00 0.00 C ATOM 378 C ARG A 26 -3.075 2.849 -4.717 1.00 0.00 C ATOM 379 O ARG A 26 -3.331 4.032 -4.486 1.00 0.00 O ATOM 380 CB ARG A 26 -4.546 1.797 -2.993 1.00 0.00 C ATOM 381 CG ARG A 26 -5.662 2.791 -2.714 1.00 0.00 C ATOM 382 CD ARG A 26 -6.979 2.336 -3.327 1.00 0.00 C ATOM 383 NE ARG A 26 -7.752 3.461 -3.850 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.818 3.985 -3.245 1.00 0.00 C ATOM 385 NH1 ARG A 26 -9.240 3.507 -2.079 1.00 0.00 N ATOM 386 NH2 ARG A 26 -9.463 4.999 -3.808 1.00 0.00 N ATOM 0 H ARG A 26 -2.747 0.158 -4.333 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.972 1.946 -5.097 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.875 0.802 -2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.685 2.048 -2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.783 2.912 -1.637 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.390 3.767 -3.116 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.780 1.627 -4.131 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.567 1.809 -2.575 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.456 3.872 -4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.747 2.731 -1.637 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.057 3.916 -1.626 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.143 5.375 -4.701 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.279 5.403 -3.348 1.00 0.00 H new ATOM 400 N CYS A 27 -1.914 2.444 -5.195 1.00 0.00 N ATOM 401 CA CYS A 27 -0.829 3.375 -5.493 1.00 0.00 C ATOM 402 C CYS A 27 -1.093 4.124 -6.796 1.00 0.00 C ATOM 403 O CYS A 27 -0.754 5.301 -6.925 1.00 0.00 O ATOM 404 CB CYS A 27 0.504 2.629 -5.600 1.00 0.00 C ATOM 405 SG CYS A 27 1.003 1.748 -4.085 1.00 0.00 S ATOM 0 H CYS A 27 -1.691 1.468 -5.389 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.777 4.095 -4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.439 1.911 -6.418 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.285 3.343 -5.864 1.00 0.00 H new ATOM 410 N SER A 28 -1.670 3.425 -7.768 1.00 0.00 N ATOM 411 CA SER A 28 -1.948 3.999 -9.061 1.00 0.00 C ATOM 412 C SER A 28 -3.249 4.800 -9.092 1.00 0.00 C ATOM 413 O SER A 28 -3.732 5.159 -10.166 1.00 0.00 O ATOM 414 CB SER A 28 -1.986 2.905 -10.130 1.00 0.00 C ATOM 415 OG SER A 28 -0.729 2.259 -10.242 1.00 0.00 O ATOM 0 H SER A 28 -1.953 2.450 -7.673 1.00 0.00 H new ATOM 0 HA SER A 28 -1.138 4.697 -9.272 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.754 2.173 -9.879 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.262 3.340 -11.091 1.00 0.00 H new ATOM 0 HG SER A 28 -0.779 1.563 -10.930 1.00 0.00 H new ATOM 421 N SER A 29 -3.814 5.088 -7.925 1.00 0.00 N ATOM 422 CA SER A 29 -5.052 5.853 -7.856 1.00 0.00 C ATOM 423 C SER A 29 -5.334 6.341 -6.442 1.00 0.00 C ATOM 424 O SER A 29 -5.108 5.629 -5.464 1.00 0.00 O ATOM 425 CB SER A 29 -6.227 5.017 -8.344 1.00 0.00 C ATOM 426 OG SER A 29 -6.107 4.707 -9.722 1.00 0.00 O ATOM 0 H SER A 29 -3.437 4.805 -7.020 1.00 0.00 H new ATOM 0 HA SER A 29 -4.928 6.722 -8.503 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.284 4.095 -7.766 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.157 5.559 -8.171 1.00 0.00 H new ATOM 0 HG SER A 29 -5.452 5.307 -10.136 1.00 0.00 H new ATOM 432 N ASN A 30 -5.840 7.565 -6.354 1.00 0.00 N ATOM 433 CA ASN A 30 -6.177 8.187 -5.071 1.00 0.00 C ATOM 434 C ASN A 30 -4.926 8.597 -4.290 1.00 0.00 C ATOM 435 O ASN A 30 -5.024 9.270 -3.263 1.00 0.00 O ATOM 436 CB ASN A 30 -7.029 7.234 -4.229 1.00 0.00 C ATOM 437 CG ASN A 30 -8.038 7.966 -3.366 1.00 0.00 C ATOM 438 OD1 ASN A 30 -8.028 7.846 -2.141 1.00 0.00 O ATOM 439 ND2 ASN A 30 -8.919 8.729 -4.004 1.00 0.00 N ATOM 0 H ASN A 30 -6.029 8.156 -7.164 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.746 9.091 -5.285 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.554 6.542 -4.888 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.377 6.636 -3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.624 9.244 -3.477 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.891 8.799 -5.021 1.00 0.00 H new ATOM 446 N THR A 31 -3.756 8.186 -4.785 1.00 0.00 N ATOM 447 CA THR A 31 -2.467 8.494 -4.158 1.00 0.00 C ATOM 448 C THR A 31 -2.569 8.715 -2.641 1.00 0.00 C ATOM 449 O THR A 31 -2.172 9.766 -2.136 1.00 0.00 O ATOM 450 CB THR A 31 -1.846 9.725 -4.820 1.00 0.00 C ATOM 451 OG1 THR A 31 -0.572 10.002 -4.270 1.00 0.00 O ATOM 452 CG2 THR A 31 -2.691 10.973 -4.677 1.00 0.00 C ATOM 0 H THR A 31 -3.675 7.628 -5.635 1.00 0.00 H new ATOM 0 HA THR A 31 -1.830 7.622 -4.308 1.00 0.00 H new ATOM 0 HB THR A 31 -1.772 9.476 -5.879 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.662 10.187 -3.312 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.192 11.808 -5.169 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.664 10.808 -5.139 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.825 11.202 -3.620 1.00 0.00 H new ATOM 460 N PRO A 32 -3.115 7.734 -1.892 1.00 0.00 N ATOM 461 CA PRO A 32 -3.282 7.819 -0.450 1.00 0.00 C ATOM 462 C PRO A 32 -2.345 6.891 0.345 1.00 0.00 C ATOM 463 O PRO A 32 -2.736 6.382 1.395 1.00 0.00 O ATOM 464 CB PRO A 32 -4.711 7.309 -0.326 1.00 0.00 C ATOM 465 CG PRO A 32 -4.803 6.215 -1.360 1.00 0.00 C ATOM 466 CD PRO A 32 -3.660 6.459 -2.364 1.00 0.00 C ATOM 0 HA PRO A 32 -3.067 8.813 -0.057 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.913 6.929 0.675 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -5.435 8.101 -0.518 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.707 5.234 -0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.770 6.237 -1.862 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -2.917 5.662 -2.339 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.023 6.524 -3.390 1.00 0.00 H new ATOM 474 N PRO A 33 -1.112 6.625 -0.138 1.00 0.00 N ATOM 475 CA PRO A 33 -0.180 5.727 0.550 1.00 0.00 C ATOM 476 C PRO A 33 0.674 6.403 1.607 1.00 0.00 C ATOM 477 O PRO A 33 1.826 6.756 1.357 1.00 0.00 O ATOM 478 CB PRO A 33 0.695 5.249 -0.596 1.00 0.00 C ATOM 479 CG PRO A 33 0.813 6.448 -1.467 1.00 0.00 C ATOM 480 CD PRO A 33 -0.527 7.136 -1.396 1.00 0.00 C ATOM 0 HA PRO A 33 -0.707 4.949 1.102 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.670 4.912 -0.243 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.241 4.412 -1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.610 7.106 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.055 6.166 -2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.421 8.221 -1.378 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.150 6.891 -2.257 1.00 0.00 H new ATOM 488 N LEU A 34 0.120 6.566 2.798 1.00 0.00 N ATOM 489 CA LEU A 34 0.878 7.179 3.881 1.00 0.00 C ATOM 490 C LEU A 34 1.927 6.203 4.419 1.00 0.00 C ATOM 491 O LEU A 34 3.104 6.552 4.512 1.00 0.00 O ATOM 492 CB LEU A 34 -0.039 7.701 4.998 1.00 0.00 C ATOM 493 CG LEU A 34 -1.293 8.436 4.520 1.00 0.00 C ATOM 494 CD1 LEU A 34 -2.074 8.987 5.705 1.00 0.00 C ATOM 495 CD2 LEU A 34 -0.919 9.554 3.556 1.00 0.00 C ATOM 0 H LEU A 34 -0.832 6.289 3.038 1.00 0.00 H new ATOM 0 HA LEU A 34 1.399 8.047 3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.345 6.859 5.618 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.536 8.373 5.634 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.930 7.726 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.962 9.506 5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.373 8.166 6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.447 9.683 6.262 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.822 10.067 3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.262 10.264 4.059 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.404 9.133 2.692 1.00 0.00 H new ATOM 507 N THR A 35 1.523 4.971 4.736 1.00 0.00 N ATOM 508 CA THR A 35 2.464 3.977 5.209 1.00 0.00 C ATOM 509 C THR A 35 3.049 3.211 4.024 1.00 0.00 C ATOM 510 O THR A 35 3.807 2.257 4.203 1.00 0.00 O ATOM 511 CB THR A 35 1.777 3.011 6.179 1.00 0.00 C ATOM 512 OG1 THR A 35 2.714 2.100 6.732 1.00 0.00 O ATOM 513 CG2 THR A 35 0.669 2.202 5.535 1.00 0.00 C ATOM 0 H THR A 35 0.558 4.648 4.672 1.00 0.00 H new ATOM 0 HA THR A 35 3.272 4.481 5.739 1.00 0.00 H new ATOM 0 HB THR A 35 1.340 3.642 6.953 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.465 1.986 6.112 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.225 1.538 6.277 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.095 2.876 5.147 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.079 1.609 4.717 1.00 0.00 H new ATOM 521 N CYS A 36 2.685 3.628 2.803 1.00 0.00 N ATOM 522 CA CYS A 36 3.174 2.962 1.603 1.00 0.00 C ATOM 523 C CYS A 36 3.748 3.946 0.585 1.00 0.00 C ATOM 524 O CYS A 36 4.173 3.538 -0.494 1.00 0.00 O ATOM 525 CB CYS A 36 2.051 2.151 0.958 1.00 0.00 C ATOM 526 SG CYS A 36 2.010 0.402 1.466 1.00 0.00 S ATOM 0 H CYS A 36 2.060 4.415 2.628 1.00 0.00 H new ATOM 0 HA CYS A 36 3.982 2.299 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.095 2.613 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.157 2.201 -0.126 1.00 0.00 H new ATOM 531 N GLN A 37 3.757 5.237 0.916 1.00 0.00 N ATOM 532 CA GLN A 37 4.278 6.255 0.001 1.00 0.00 C ATOM 533 C GLN A 37 5.578 5.803 -0.645 1.00 0.00 C ATOM 534 O GLN A 37 5.728 5.844 -1.866 1.00 0.00 O ATOM 535 CB GLN A 37 4.494 7.592 0.735 1.00 0.00 C ATOM 536 CG GLN A 37 5.034 7.446 2.152 1.00 0.00 C ATOM 537 CD GLN A 37 4.536 8.538 3.078 1.00 0.00 C ATOM 538 OE1 GLN A 37 3.485 9.134 2.844 1.00 0.00 O ATOM 539 NE2 GLN A 37 5.290 8.808 4.137 1.00 0.00 N ATOM 0 H GLN A 37 3.412 5.602 1.804 1.00 0.00 H new ATOM 0 HA GLN A 37 3.536 6.399 -0.784 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.186 8.204 0.156 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.547 8.130 0.773 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.741 6.475 2.551 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.124 7.465 2.126 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.154 8.289 4.293 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.005 9.534 4.794 1.00 0.00 H new ATOM 548 N ARG A 38 6.505 5.365 0.181 1.00 0.00 N ATOM 549 CA ARG A 38 7.792 4.891 -0.304 1.00 0.00 C ATOM 550 C ARG A 38 7.601 3.691 -1.227 1.00 0.00 C ATOM 551 O ARG A 38 8.150 3.645 -2.325 1.00 0.00 O ATOM 552 CB ARG A 38 8.700 4.516 0.868 1.00 0.00 C ATOM 553 CG ARG A 38 9.664 5.622 1.265 1.00 0.00 C ATOM 554 CD ARG A 38 9.004 6.628 2.194 1.00 0.00 C ATOM 555 NE ARG A 38 8.428 7.752 1.456 1.00 0.00 N ATOM 556 CZ ARG A 38 8.898 8.999 1.503 1.00 0.00 C ATOM 557 NH1 ARG A 38 9.967 9.292 2.236 1.00 0.00 N ATOM 558 NH2 ARG A 38 8.300 9.957 0.808 1.00 0.00 N ATOM 0 H ARG A 38 6.394 5.326 1.194 1.00 0.00 H new ATOM 0 HA ARG A 38 8.266 5.695 -0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.082 4.257 1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.270 3.625 0.605 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.535 5.188 1.756 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.023 6.132 0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.222 6.133 2.770 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.739 7.000 2.908 1.00 0.00 H new ATOM 0 HE ARG A 38 7.615 7.570 0.868 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.436 8.560 2.769 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.319 10.249 2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.482 9.739 0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.658 10.911 0.843 1.00 0.00 H new ATOM 572 N TYR A 39 6.810 2.723 -0.772 1.00 0.00 N ATOM 573 CA TYR A 39 6.548 1.521 -1.551 1.00 0.00 C ATOM 574 C TYR A 39 5.860 1.847 -2.867 1.00 0.00 C ATOM 575 O TYR A 39 6.241 1.329 -3.916 1.00 0.00 O ATOM 576 CB TYR A 39 5.703 0.529 -0.748 1.00 0.00 C ATOM 577 CG TYR A 39 5.640 -0.843 -1.377 1.00 0.00 C ATOM 578 CD1 TYR A 39 4.892 -1.066 -2.526 1.00 0.00 C ATOM 579 CD2 TYR A 39 6.337 -1.913 -0.829 1.00 0.00 C ATOM 580 CE1 TYR A 39 4.839 -2.317 -3.111 1.00 0.00 C ATOM 581 CE2 TYR A 39 6.292 -3.166 -1.409 1.00 0.00 C ATOM 582 CZ TYR A 39 5.540 -3.364 -2.550 1.00 0.00 C ATOM 583 OH TYR A 39 5.493 -4.613 -3.129 1.00 0.00 O ATOM 0 H TYR A 39 6.340 2.750 0.133 1.00 0.00 H new ATOM 0 HA TYR A 39 7.511 1.063 -1.778 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.114 0.442 0.258 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.691 0.922 -0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.343 -0.249 -2.969 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.924 -1.763 0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.251 -2.474 -4.003 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.842 -3.986 -0.972 1.00 0.00 H new ATOM 0 HH TYR A 39 6.043 -5.235 -2.609 1.00 0.00 H new ATOM 593 N CYS A 40 4.855 2.712 -2.819 1.00 0.00 N ATOM 594 CA CYS A 40 4.144 3.093 -4.035 1.00 0.00 C ATOM 595 C CYS A 40 5.107 3.745 -5.012 1.00 0.00 C ATOM 596 O CYS A 40 4.962 3.611 -6.227 1.00 0.00 O ATOM 597 CB CYS A 40 2.977 4.030 -3.721 1.00 0.00 C ATOM 598 SG CYS A 40 1.608 3.224 -2.832 1.00 0.00 S ATOM 0 H CYS A 40 4.517 3.158 -1.966 1.00 0.00 H new ATOM 0 HA CYS A 40 3.731 2.193 -4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.344 4.865 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.597 4.447 -4.653 1.00 0.00 H new ATOM 603 N ASN A 41 6.112 4.424 -4.472 1.00 0.00 N ATOM 604 CA ASN A 41 7.115 5.063 -5.299 1.00 0.00 C ATOM 605 C ASN A 41 7.996 4.005 -5.947 1.00 0.00 C ATOM 606 O ASN A 41 8.652 4.254 -6.958 1.00 0.00 O ATOM 607 CB ASN A 41 7.941 6.063 -4.472 1.00 0.00 C ATOM 608 CG ASN A 41 9.438 5.811 -4.535 1.00 0.00 C ATOM 609 OD1 ASN A 41 10.187 6.598 -5.114 1.00 0.00 O ATOM 610 ND2 ASN A 41 9.879 4.709 -3.940 1.00 0.00 N ATOM 0 H ASN A 41 6.249 4.543 -3.468 1.00 0.00 H new ATOM 0 HA ASN A 41 6.623 5.627 -6.091 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.735 7.073 -4.827 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.616 6.018 -3.432 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.874 4.487 -3.951 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.222 4.085 -3.472 1.00 0.00 H new ATOM 617 N ALA A 42 7.978 2.817 -5.364 1.00 0.00 N ATOM 618 CA ALA A 42 8.748 1.699 -5.886 1.00 0.00 C ATOM 619 C ALA A 42 7.856 0.775 -6.703 1.00 0.00 C ATOM 620 O ALA A 42 8.178 -0.392 -6.926 1.00 0.00 O ATOM 621 CB ALA A 42 9.431 0.938 -4.761 1.00 0.00 C ATOM 0 H ALA A 42 7.437 2.602 -4.527 1.00 0.00 H new ATOM 0 HA ALA A 42 9.524 2.094 -6.541 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.000 0.107 -5.177 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.104 1.607 -4.226 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.678 0.554 -4.073 1.00 0.00 H new ATOM 627 N SER A 43 6.736 1.323 -7.151 1.00 0.00 N ATOM 628 CA SER A 43 5.776 0.588 -7.958 1.00 0.00 C ATOM 629 C SER A 43 5.731 1.146 -9.379 1.00 0.00 C ATOM 630 O SER A 43 5.320 0.457 -10.311 1.00 0.00 O ATOM 631 CB SER A 43 4.385 0.650 -7.325 1.00 0.00 C ATOM 632 OG SER A 43 4.294 -0.214 -6.205 1.00 0.00 O ATOM 0 H SER A 43 6.468 2.289 -6.965 1.00 0.00 H new ATOM 0 HA SER A 43 6.094 -0.454 -8.002 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.167 1.673 -7.017 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.633 0.373 -8.064 1.00 0.00 H new ATOM 0 HG SER A 43 3.396 -0.154 -5.818 1.00 0.00 H new ATOM 638 N VAL A 44 6.163 2.400 -9.535 1.00 0.00 N ATOM 639 CA VAL A 44 6.183 3.059 -10.840 1.00 0.00 C ATOM 640 C VAL A 44 4.795 3.544 -11.246 1.00 0.00 C ATOM 641 O VAL A 44 4.212 3.050 -12.213 1.00 0.00 O ATOM 642 CB VAL A 44 6.734 2.135 -11.947 1.00 0.00 C ATOM 643 CG1 VAL A 44 6.964 2.920 -13.228 1.00 0.00 C ATOM 644 CG2 VAL A 44 8.017 1.453 -11.493 1.00 0.00 C ATOM 0 H VAL A 44 6.505 2.980 -8.769 1.00 0.00 H new ATOM 0 HA VAL A 44 6.847 3.916 -10.734 1.00 0.00 H new ATOM 0 HB VAL A 44 5.994 1.360 -12.147 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.353 2.254 -13.998 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.022 3.352 -13.564 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.683 3.718 -13.042 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.387 0.807 -12.289 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.768 2.208 -11.260 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.816 0.855 -10.604 1.00 0.00 H new