USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 277 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 5 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.055) USER MOD Single : A 8 SER OG : rot 67:sc= 0.706 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -38:sc= 0.272 USER MOD Single : A 18 ASN : amide:sc= 0.978 K(o=0.98,f=-0.11) USER MOD Single : A 19 ASN : amide:sc= -0.0237 K(o=-0.024,f=-1.7) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.243 K(o=-0.24,f=-3.2!) USER MOD Single : A 31 TYR OH : rot -122:sc= 0.81 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0.00158 USER MOD Single : A 41 THR OG1 : rot -109:sc= 0.372 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0.872 K(o=0.87,f=0) USER MOD Single : A 48 TYR OH : rot -127:sc= 0.172 USER MOD ----------------------------------------------------------------- ATOM 10 N GLU A 2 -7.475 -5.729 0.638 1.00 0.00 N ATOM 11 CA GLU A 2 -7.642 -4.590 1.532 1.00 0.00 C ATOM 12 C GLU A 2 -6.997 -3.336 0.954 1.00 0.00 C ATOM 13 O GLU A 2 -7.615 -2.274 0.954 1.00 0.00 O ATOM 14 CB GLU A 2 -6.944 -4.896 2.860 1.00 0.00 C ATOM 15 CG GLU A 2 -7.611 -5.949 3.729 1.00 0.00 C ATOM 16 CD GLU A 2 -8.983 -5.517 4.261 1.00 0.00 C ATOM 17 OE1 GLU A 2 -9.130 -4.348 4.689 1.00 0.00 O ATOM 18 OE2 GLU A 2 -9.913 -6.357 4.282 1.00 0.00 O ATOM 0 HA GLU A 2 -8.710 -4.420 1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.925 -5.219 2.647 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -6.872 -3.971 3.433 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.725 -6.867 3.152 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -6.959 -6.181 4.571 1.00 0.00 H new ATOM 25 N CYS A 3 -5.750 -3.454 0.486 1.00 0.00 N ATOM 26 CA CYS A 3 -5.031 -2.314 -0.074 1.00 0.00 C ATOM 27 C CYS A 3 -5.831 -1.715 -1.234 1.00 0.00 C ATOM 28 O CYS A 3 -6.070 -0.506 -1.270 1.00 0.00 O ATOM 29 CB CYS A 3 -3.635 -2.723 -0.534 1.00 0.00 C ATOM 30 SG CYS A 3 -2.597 -1.316 -0.981 1.00 0.00 S ATOM 0 H CYS A 3 -5.222 -4.327 0.486 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.916 -1.558 0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.148 -3.288 0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.722 -3.390 -1.392 1.00 0.00 H new ATOM 35 N GLU A 4 -6.292 -2.567 -2.153 1.00 0.00 N ATOM 36 CA GLU A 4 -7.145 -2.139 -3.248 1.00 0.00 C ATOM 37 C GLU A 4 -8.471 -1.575 -2.726 1.00 0.00 C ATOM 38 O GLU A 4 -8.923 -0.567 -3.252 1.00 0.00 O ATOM 39 CB GLU A 4 -7.375 -3.288 -4.238 1.00 0.00 C ATOM 40 CG GLU A 4 -6.113 -3.611 -5.047 1.00 0.00 C ATOM 41 CD GLU A 4 -6.373 -4.591 -6.196 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.775 -5.756 -5.961 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.171 -4.212 -7.371 1.00 0.00 O ATOM 0 H GLU A 4 -6.082 -3.565 -2.154 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.637 -1.336 -3.782 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.694 -4.177 -3.694 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.184 -3.023 -4.919 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.701 -2.687 -5.452 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.359 -4.032 -4.381 1.00 0.00 H new ATOM 50 N GLN A 5 -9.082 -2.167 -1.689 1.00 0.00 N ATOM 51 CA GLN A 5 -10.361 -1.715 -1.133 1.00 0.00 C ATOM 52 C GLN A 5 -10.250 -0.301 -0.552 1.00 0.00 C ATOM 53 O GLN A 5 -11.222 0.452 -0.597 1.00 0.00 O ATOM 54 CB GLN A 5 -10.851 -2.701 -0.047 1.00 0.00 C ATOM 55 CG GLN A 5 -12.298 -2.476 0.424 1.00 0.00 C ATOM 56 CD GLN A 5 -13.308 -2.691 -0.697 1.00 0.00 C ATOM 57 OE1 GLN A 5 -13.644 -3.828 -1.031 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.820 -1.629 -1.292 1.00 0.00 N ATOM 0 H GLN A 5 -8.696 -2.981 -1.210 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.087 -1.688 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.763 -3.717 -0.432 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.188 -2.629 0.815 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.520 -3.156 1.247 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.399 -1.462 0.812 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.531 -0.694 -1.004 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.504 -1.744 -2.040 1.00 0.00 H new ATOM 67 N CYS A 6 -9.092 0.047 0.011 1.00 0.00 N ATOM 68 CA CYS A 6 -8.786 1.388 0.480 1.00 0.00 C ATOM 69 C CYS A 6 -8.731 2.345 -0.712 1.00 0.00 C ATOM 70 O CYS A 6 -9.424 3.360 -0.746 1.00 0.00 O ATOM 71 CB CYS A 6 -7.463 1.352 1.250 1.00 0.00 C ATOM 72 SG CYS A 6 -7.193 2.820 2.270 1.00 0.00 S ATOM 0 H CYS A 6 -8.328 -0.614 0.154 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.562 1.749 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.444 0.467 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.640 1.253 0.542 1.00 0.00 H new ATOM 77 N PHE A 7 -7.958 1.985 -1.738 1.00 0.00 N ATOM 78 CA PHE A 7 -7.838 2.768 -2.959 1.00 0.00 C ATOM 79 C PHE A 7 -9.185 2.961 -3.664 1.00 0.00 C ATOM 80 O PHE A 7 -9.421 4.028 -4.237 1.00 0.00 O ATOM 81 CB PHE A 7 -6.808 2.114 -3.888 1.00 0.00 C ATOM 82 CG PHE A 7 -5.538 2.924 -3.979 1.00 0.00 C ATOM 83 CD1 PHE A 7 -5.490 4.058 -4.811 1.00 0.00 C ATOM 84 CD2 PHE A 7 -4.442 2.615 -3.155 1.00 0.00 C ATOM 85 CE1 PHE A 7 -4.335 4.857 -4.861 1.00 0.00 C ATOM 86 CE2 PHE A 7 -3.304 3.436 -3.184 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.237 4.541 -4.046 1.00 0.00 C ATOM 0 H PHE A 7 -7.395 1.134 -1.740 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.493 3.766 -2.689 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.575 1.113 -3.524 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.238 2.000 -4.883 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.347 4.316 -5.415 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.475 1.753 -2.505 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.293 5.709 -5.523 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.470 3.214 -2.535 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.343 5.146 -4.082 1.00 0.00 H new ATOM 97 N SER A 8 -10.080 1.971 -3.618 1.00 0.00 N ATOM 98 CA SER A 8 -11.424 2.089 -4.164 1.00 0.00 C ATOM 99 C SER A 8 -12.197 3.234 -3.489 1.00 0.00 C ATOM 100 O SER A 8 -12.941 3.950 -4.171 1.00 0.00 O ATOM 101 CB SER A 8 -12.153 0.746 -4.036 1.00 0.00 C ATOM 102 OG SER A 8 -11.444 -0.297 -4.678 1.00 0.00 O ATOM 0 H SER A 8 -9.886 1.062 -3.197 1.00 0.00 H new ATOM 0 HA SER A 8 -11.359 2.339 -5.223 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.284 0.502 -2.982 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.149 0.830 -4.470 1.00 0.00 H new ATOM 0 HG SER A 8 -10.602 -0.460 -4.204 1.00 0.00 H new ATOM 108 N ASP A 9 -11.975 3.504 -2.199 1.00 0.00 N ATOM 109 CA ASP A 9 -12.605 4.634 -1.509 1.00 0.00 C ATOM 110 C ASP A 9 -11.667 5.847 -1.498 1.00 0.00 C ATOM 111 O ASP A 9 -11.681 6.684 -0.594 1.00 0.00 O ATOM 112 CB ASP A 9 -12.988 4.184 -0.100 1.00 0.00 C ATOM 113 CG ASP A 9 -13.978 5.124 0.592 1.00 0.00 C ATOM 114 OD1 ASP A 9 -14.832 5.736 -0.091 1.00 0.00 O ATOM 115 OD2 ASP A 9 -13.998 5.107 1.842 1.00 0.00 O ATOM 0 H ASP A 9 -11.357 2.949 -1.607 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.508 4.947 -2.033 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -13.422 3.185 -0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.086 4.109 0.507 1.00 0.00 H new ATOM 120 N GLY A 10 -10.929 6.020 -2.599 1.00 0.00 N ATOM 121 CA GLY A 10 -10.109 7.183 -2.896 1.00 0.00 C ATOM 122 C GLY A 10 -8.929 7.357 -1.949 1.00 0.00 C ATOM 123 O GLY A 10 -8.503 8.497 -1.746 1.00 0.00 O ATOM 0 H GLY A 10 -10.890 5.317 -3.337 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.736 7.102 -3.917 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.732 8.076 -2.854 1.00 0.00 H new ATOM 127 N GLY A 11 -8.437 6.281 -1.330 1.00 0.00 N ATOM 128 CA GLY A 11 -7.218 6.370 -0.546 1.00 0.00 C ATOM 129 C GLY A 11 -6.002 6.647 -1.437 1.00 0.00 C ATOM 130 O GLY A 11 -6.056 6.377 -2.639 1.00 0.00 O ATOM 0 H GLY A 11 -8.862 5.354 -1.359 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.317 7.163 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.066 5.440 0.001 1.00 0.00 H new ATOM 134 N ASP A 12 -4.907 7.157 -0.856 1.00 0.00 N ATOM 135 CA ASP A 12 -3.622 7.301 -1.549 1.00 0.00 C ATOM 136 C ASP A 12 -2.576 6.503 -0.755 1.00 0.00 C ATOM 137 O ASP A 12 -2.470 5.295 -0.900 1.00 0.00 O ATOM 138 CB ASP A 12 -3.191 8.771 -1.782 1.00 0.00 C ATOM 139 CG ASP A 12 -3.504 9.773 -0.665 1.00 0.00 C ATOM 140 OD1 ASP A 12 -2.739 9.799 0.334 1.00 0.00 O ATOM 141 OD2 ASP A 12 -4.454 10.578 -0.795 1.00 0.00 O ATOM 0 H ASP A 12 -4.889 7.482 0.111 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.722 6.902 -2.559 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.115 8.785 -1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.668 9.123 -2.697 1.00 0.00 H new ATOM 146 N CYS A 13 -1.828 7.157 0.141 1.00 0.00 N ATOM 147 CA CYS A 13 -0.702 6.581 0.869 1.00 0.00 C ATOM 148 C CYS A 13 -0.870 6.810 2.364 1.00 0.00 C ATOM 149 O CYS A 13 -0.739 5.871 3.155 1.00 0.00 O ATOM 150 CB CYS A 13 0.621 7.185 0.382 1.00 0.00 C ATOM 151 SG CYS A 13 1.088 6.680 -1.281 1.00 0.00 S ATOM 0 H CYS A 13 -1.999 8.133 0.384 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.680 5.508 0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.545 8.272 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.414 6.901 1.073 1.00 0.00 H new ATOM 156 N THR A 14 -1.179 8.044 2.763 1.00 0.00 N ATOM 157 CA THR A 14 -1.350 8.379 4.169 1.00 0.00 C ATOM 158 C THR A 14 -2.615 7.675 4.658 1.00 0.00 C ATOM 159 O THR A 14 -2.563 6.806 5.531 1.00 0.00 O ATOM 160 CB THR A 14 -1.353 9.907 4.326 1.00 0.00 C ATOM 161 OG1 THR A 14 -0.291 10.465 3.561 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.151 10.332 5.779 1.00 0.00 C ATOM 0 H THR A 14 -1.316 8.829 2.126 1.00 0.00 H new ATOM 0 HA THR A 14 -0.530 8.029 4.795 1.00 0.00 H new ATOM 0 HB THR A 14 -2.324 10.265 3.983 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.294 11.440 3.660 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.160 11.420 5.844 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.955 9.925 6.392 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.194 9.955 6.139 1.00 0.00 H new ATOM 170 N THR A 15 -3.727 7.911 3.968 1.00 0.00 N ATOM 171 CA THR A 15 -5.064 7.488 4.354 1.00 0.00 C ATOM 172 C THR A 15 -5.327 5.993 4.047 1.00 0.00 C ATOM 173 O THR A 15 -6.472 5.592 3.866 1.00 0.00 O ATOM 174 CB THR A 15 -5.965 8.452 3.535 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.346 8.338 3.774 1.00 0.00 O ATOM 176 CG2 THR A 15 -5.771 8.309 2.021 1.00 0.00 C ATOM 0 H THR A 15 -3.717 8.425 3.087 1.00 0.00 H new ATOM 0 HA THR A 15 -5.247 7.546 5.427 1.00 0.00 H new ATOM 0 HB THR A 15 -5.628 9.426 3.890 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.581 7.394 3.893 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.427 9.008 1.502 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.734 8.527 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.014 7.291 1.718 1.00 0.00 H new ATOM 184 N CYS A 16 -4.316 5.132 4.178 1.00 0.00 N ATOM 185 CA CYS A 16 -4.342 3.674 4.018 1.00 0.00 C ATOM 186 C CYS A 16 -3.180 3.019 4.769 1.00 0.00 C ATOM 187 O CYS A 16 -3.202 1.801 4.945 1.00 0.00 O ATOM 188 CB CYS A 16 -4.203 3.279 2.537 1.00 0.00 C ATOM 189 SG CYS A 16 -5.569 3.736 1.446 1.00 0.00 S ATOM 0 H CYS A 16 -3.381 5.462 4.418 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.297 3.333 4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.291 3.731 2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.071 2.198 2.484 1.00 0.00 H new ATOM 194 N PHE A 17 -2.173 3.778 5.220 1.00 0.00 N ATOM 195 CA PHE A 17 -1.099 3.231 6.033 1.00 0.00 C ATOM 196 C PHE A 17 -1.454 3.339 7.516 1.00 0.00 C ATOM 197 O PHE A 17 -1.175 2.410 8.275 1.00 0.00 O ATOM 198 CB PHE A 17 0.225 3.938 5.701 1.00 0.00 C ATOM 199 CG PHE A 17 1.446 3.322 6.363 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.652 1.934 6.268 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.360 4.114 7.086 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.701 1.307 6.966 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.431 3.495 7.760 1.00 0.00 C ATOM 204 CZ PHE A 17 3.589 2.093 7.724 1.00 0.00 C ATOM 0 H PHE A 17 -2.087 4.776 5.030 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.971 2.173 5.806 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.368 3.927 4.620 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.151 4.983 6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.995 1.340 5.650 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.240 5.187 7.123 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.823 0.235 6.920 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.138 4.099 8.309 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.390 1.624 8.277 1.00 0.00 H new ATOM 214 N ASN A 18 -2.105 4.432 7.938 1.00 0.00 N ATOM 215 CA ASN A 18 -2.432 4.748 9.336 1.00 0.00 C ATOM 216 C ASN A 18 -1.208 4.599 10.249 1.00 0.00 C ATOM 217 O ASN A 18 -1.281 4.056 11.350 1.00 0.00 O ATOM 218 CB ASN A 18 -3.581 3.858 9.813 1.00 0.00 C ATOM 219 CG ASN A 18 -4.368 4.475 10.968 1.00 0.00 C ATOM 220 OD1 ASN A 18 -5.529 4.831 10.812 1.00 0.00 O ATOM 221 ND2 ASN A 18 -3.795 4.626 12.145 1.00 0.00 N ATOM 0 H ASN A 18 -2.431 5.149 7.289 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.746 5.791 9.387 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.257 3.668 8.980 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.181 2.893 10.126 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.318 5.037 12.918 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.828 4.332 12.283 1.00 0.00 H new ATOM 228 N ASN A 19 -0.043 4.974 9.751 1.00 0.00 N ATOM 229 CA ASN A 19 1.254 4.643 10.303 1.00 0.00 C ATOM 230 C ASN A 19 1.365 3.204 10.821 1.00 0.00 C ATOM 231 O ASN A 19 1.597 2.961 12.007 1.00 0.00 O ATOM 232 CB ASN A 19 1.745 5.723 11.274 1.00 0.00 C ATOM 233 CG ASN A 19 3.260 5.703 11.446 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.960 4.802 10.984 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.805 6.735 12.060 1.00 0.00 N ATOM 0 H ASN A 19 0.025 5.546 8.909 1.00 0.00 H new ATOM 0 HA ASN A 19 1.961 4.651 9.474 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.436 6.703 10.910 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.270 5.579 12.244 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.819 6.794 12.157 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.213 7.474 12.438 1.00 0.00 H new ATOM 242 N GLY A 20 1.184 2.239 9.920 1.00 0.00 N ATOM 243 CA GLY A 20 1.415 0.824 10.168 1.00 0.00 C ATOM 244 C GLY A 20 0.231 0.099 10.808 1.00 0.00 C ATOM 245 O GLY A 20 0.422 -0.972 11.373 1.00 0.00 O ATOM 0 H GLY A 20 0.863 2.430 8.971 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.658 0.336 9.224 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.285 0.717 10.816 1.00 0.00 H new ATOM 249 N THR A 21 -0.985 0.642 10.719 1.00 0.00 N ATOM 250 CA THR A 21 -2.184 0.088 11.330 1.00 0.00 C ATOM 251 C THR A 21 -3.299 -0.125 10.289 1.00 0.00 C ATOM 252 O THR A 21 -4.274 -0.825 10.568 1.00 0.00 O ATOM 253 CB THR A 21 -2.533 1.048 12.473 1.00 0.00 C ATOM 254 OG1 THR A 21 -1.865 0.695 13.670 1.00 0.00 O ATOM 255 CG2 THR A 21 -4.002 1.322 12.739 1.00 0.00 C ATOM 0 H THR A 21 -1.162 1.504 10.204 1.00 0.00 H new ATOM 0 HA THR A 21 -2.037 -0.914 11.734 1.00 0.00 H new ATOM 0 HB THR A 21 -2.165 2.002 12.095 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.107 1.327 14.379 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.097 2.017 13.573 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.458 1.758 11.850 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.508 0.388 12.985 1.00 0.00 H new ATOM 263 N GLY A 22 -3.171 0.475 9.101 1.00 0.00 N ATOM 264 CA GLY A 22 -4.203 0.513 8.082 1.00 0.00 C ATOM 265 C GLY A 22 -4.260 -0.785 7.280 1.00 0.00 C ATOM 266 O GLY A 22 -3.622 -1.776 7.649 1.00 0.00 O ATOM 0 H GLY A 22 -2.318 0.959 8.822 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.170 0.692 8.552 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.016 1.349 7.407 1.00 0.00 H new ATOM 270 N PRO A 23 -5.044 -0.800 6.191 1.00 0.00 N ATOM 271 CA PRO A 23 -5.135 -1.950 5.313 1.00 0.00 C ATOM 272 C PRO A 23 -3.800 -2.169 4.602 1.00 0.00 C ATOM 273 O PRO A 23 -3.183 -3.227 4.753 1.00 0.00 O ATOM 274 CB PRO A 23 -6.279 -1.634 4.350 1.00 0.00 C ATOM 275 CG PRO A 23 -6.363 -0.112 4.325 1.00 0.00 C ATOM 276 CD PRO A 23 -5.884 0.292 5.715 1.00 0.00 C ATOM 0 HA PRO A 23 -5.339 -2.880 5.844 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -6.081 -2.035 3.356 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.215 -2.076 4.691 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.732 0.312 3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.380 0.231 4.135 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.323 1.226 5.677 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.728 0.454 6.385 1.00 0.00 H new ATOM 284 N CYS A 24 -3.331 -1.174 3.841 1.00 0.00 N ATOM 285 CA CYS A 24 -2.054 -1.242 3.164 1.00 0.00 C ATOM 286 C CYS A 24 -0.980 -0.839 4.173 1.00 0.00 C ATOM 287 O CYS A 24 -0.415 0.248 4.064 1.00 0.00 O ATOM 288 CB CYS A 24 -2.027 -0.422 1.851 1.00 0.00 C ATOM 289 SG CYS A 24 -1.195 -1.261 0.483 1.00 0.00 S ATOM 0 H CYS A 24 -3.836 -0.302 3.684 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.858 -2.259 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.051 -0.193 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.529 0.529 2.038 1.00 0.00 H new ATOM 294 N ALA A 25 -0.623 -1.745 5.087 1.00 0.00 N ATOM 295 CA ALA A 25 0.508 -1.586 5.989 1.00 0.00 C ATOM 296 C ALA A 25 1.638 -2.574 5.697 1.00 0.00 C ATOM 297 O ALA A 25 2.799 -2.161 5.617 1.00 0.00 O ATOM 298 CB ALA A 25 0.026 -1.676 7.433 1.00 0.00 C ATOM 0 H ALA A 25 -1.124 -2.623 5.219 1.00 0.00 H new ATOM 0 HA ALA A 25 0.938 -0.598 5.824 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.874 -1.557 8.108 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.703 -0.888 7.623 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.438 -2.648 7.602 1.00 0.00 H new ATOM 304 N ASN A 26 1.335 -3.862 5.532 1.00 0.00 N ATOM 305 CA ASN A 26 2.369 -4.894 5.394 1.00 0.00 C ATOM 306 C ASN A 26 3.099 -4.893 4.041 1.00 0.00 C ATOM 307 O ASN A 26 4.015 -5.697 3.843 1.00 0.00 O ATOM 308 CB ASN A 26 1.774 -6.284 5.675 1.00 0.00 C ATOM 309 CG ASN A 26 0.704 -6.750 4.691 1.00 0.00 C ATOM 310 OD1 ASN A 26 0.504 -6.170 3.631 1.00 0.00 O ATOM 311 ND2 ASN A 26 -0.003 -7.814 5.031 1.00 0.00 N ATOM 0 H ASN A 26 0.380 -4.218 5.490 1.00 0.00 H new ATOM 0 HA ASN A 26 3.128 -4.648 6.137 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.584 -7.013 5.677 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.345 -6.281 6.677 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.729 -8.165 4.406 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.178 -8.284 5.918 1.00 0.00 H new ATOM 318 N CYS A 27 2.729 -4.007 3.113 1.00 0.00 N ATOM 319 CA CYS A 27 3.480 -3.757 1.877 1.00 0.00 C ATOM 320 C CYS A 27 4.519 -2.637 2.052 1.00 0.00 C ATOM 321 O CYS A 27 5.119 -2.247 1.059 1.00 0.00 O ATOM 322 CB CYS A 27 2.571 -3.606 0.661 1.00 0.00 C ATOM 323 SG CYS A 27 1.585 -5.104 0.417 1.00 0.00 S ATOM 0 H CYS A 27 1.889 -3.435 3.199 1.00 0.00 H new ATOM 0 HA CYS A 27 4.067 -4.650 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.912 -2.748 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.172 -3.410 -0.227 1.00 0.00 H new ATOM 328 N LEU A 28 4.757 -2.088 3.259 1.00 0.00 N ATOM 329 CA LEU A 28 5.777 -1.061 3.484 1.00 0.00 C ATOM 330 C LEU A 28 7.045 -1.625 4.113 1.00 0.00 C ATOM 331 O LEU A 28 8.137 -1.448 3.572 1.00 0.00 O ATOM 332 CB LEU A 28 5.219 -0.009 4.447 1.00 0.00 C ATOM 333 CG LEU A 28 4.210 0.952 3.832 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.837 1.893 2.816 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.028 0.287 3.159 1.00 0.00 C ATOM 0 H LEU A 28 4.244 -2.348 4.102 1.00 0.00 H new ATOM 0 HA LEU A 28 6.027 -0.640 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.747 -0.520 5.287 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.050 0.569 4.852 1.00 0.00 H new ATOM 0 HG LEU A 28 3.850 1.504 4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.071 2.554 2.411 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.611 2.488 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.279 1.312 2.007 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.365 1.050 2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.382 -0.355 2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.485 -0.314 3.888 1.00 0.00 H new ATOM 347 N ALA A 29 6.895 -2.213 5.304 1.00 0.00 N ATOM 348 CA ALA A 29 7.982 -2.464 6.251 1.00 0.00 C ATOM 349 C ALA A 29 8.929 -3.582 5.803 1.00 0.00 C ATOM 350 O ALA A 29 9.996 -3.775 6.389 1.00 0.00 O ATOM 351 CB ALA A 29 7.355 -2.828 7.598 1.00 0.00 C ATOM 0 H ALA A 29 5.989 -2.536 5.644 1.00 0.00 H new ATOM 0 HA ALA A 29 8.589 -1.561 6.318 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.143 -3.021 8.326 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.734 -2.002 7.946 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.740 -3.721 7.484 1.00 0.00 H new ATOM 357 N GLY A 30 8.542 -4.329 4.776 1.00 0.00 N ATOM 358 CA GLY A 30 9.320 -5.392 4.192 1.00 0.00 C ATOM 359 C GLY A 30 8.721 -5.655 2.833 1.00 0.00 C ATOM 360 O GLY A 30 7.853 -6.520 2.712 1.00 0.00 O ATOM 0 H GLY A 30 7.641 -4.198 4.316 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.368 -5.105 4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.284 -6.287 4.813 1.00 0.00 H new ATOM 364 N TYR A 31 9.103 -4.845 1.842 1.00 0.00 N ATOM 365 CA TYR A 31 8.409 -4.842 0.565 1.00 0.00 C ATOM 366 C TYR A 31 9.328 -5.054 -0.641 1.00 0.00 C ATOM 367 O TYR A 31 9.142 -4.418 -1.681 1.00 0.00 O ATOM 368 CB TYR A 31 7.696 -3.483 0.519 1.00 0.00 C ATOM 369 CG TYR A 31 8.490 -2.287 0.027 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.891 -2.208 0.125 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.790 -1.326 -0.702 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.578 -1.176 -0.533 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.458 -0.295 -1.369 1.00 0.00 C ATOM 374 CZ TYR A 31 9.865 -0.234 -1.307 1.00 0.00 C ATOM 375 OH TYR A 31 10.538 0.623 -2.120 1.00 0.00 O ATOM 0 H TYR A 31 9.883 -4.191 1.904 1.00 0.00 H new ATOM 0 HA TYR A 31 7.717 -5.682 0.496 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.817 -3.587 -0.117 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.338 -3.258 1.524 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.436 -2.939 0.704 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.712 -1.379 -0.752 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.652 -1.102 -0.447 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.903 0.446 -1.925 1.00 0.00 H new ATOM 0 HH TYR A 31 10.321 1.546 -1.873 1.00 0.00 H new ATOM 385 N PRO A 32 10.183 -6.085 -0.658 1.00 0.00 N ATOM 386 CA PRO A 32 11.131 -6.194 -1.749 1.00 0.00 C ATOM 387 C PRO A 32 10.430 -6.744 -2.998 1.00 0.00 C ATOM 388 O PRO A 32 10.768 -6.373 -4.124 1.00 0.00 O ATOM 389 CB PRO A 32 12.234 -7.104 -1.220 1.00 0.00 C ATOM 390 CG PRO A 32 11.527 -7.989 -0.194 1.00 0.00 C ATOM 391 CD PRO A 32 10.441 -7.080 0.365 1.00 0.00 C ATOM 0 HA PRO A 32 11.552 -5.238 -2.059 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.679 -7.697 -2.019 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.040 -6.530 -0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.106 -8.882 -0.656 1.00 0.00 H new ATOM 0 HG3 PRO A 32 12.210 -8.325 0.586 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.538 -7.647 0.594 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.766 -6.610 1.293 1.00 0.00 H new ATOM 399 N ALA A 33 9.407 -7.573 -2.782 1.00 0.00 N ATOM 400 CA ALA A 33 8.520 -8.138 -3.786 1.00 0.00 C ATOM 401 C ALA A 33 7.217 -7.339 -3.935 1.00 0.00 C ATOM 402 O ALA A 33 6.343 -7.747 -4.698 1.00 0.00 O ATOM 403 CB ALA A 33 8.185 -9.559 -3.331 1.00 0.00 C ATOM 0 H ALA A 33 9.166 -7.884 -1.841 1.00 0.00 H new ATOM 0 HA ALA A 33 9.018 -8.116 -4.755 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.518 -10.026 -4.056 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.103 -10.142 -3.254 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.695 -9.523 -2.358 1.00 0.00 H new ATOM 409 N GLY A 34 7.030 -6.246 -3.182 1.00 0.00 N ATOM 410 CA GLY A 34 5.722 -5.606 -3.029 1.00 0.00 C ATOM 411 C GLY A 34 5.170 -5.094 -4.361 1.00 0.00 C ATOM 412 O GLY A 34 3.962 -5.049 -4.560 1.00 0.00 O ATOM 0 H GLY A 34 7.779 -5.785 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.019 -6.318 -2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.806 -4.775 -2.329 1.00 0.00 H new ATOM 416 N CYS A 35 6.056 -4.760 -5.296 1.00 0.00 N ATOM 417 CA CYS A 35 5.763 -4.281 -6.640 1.00 0.00 C ATOM 418 C CYS A 35 5.071 -5.330 -7.504 1.00 0.00 C ATOM 419 O CYS A 35 4.359 -4.977 -8.445 1.00 0.00 O ATOM 420 CB CYS A 35 7.097 -3.944 -7.295 1.00 0.00 C ATOM 421 SG CYS A 35 8.142 -2.981 -6.178 1.00 0.00 S ATOM 0 H CYS A 35 7.059 -4.821 -5.122 1.00 0.00 H new ATOM 0 HA CYS A 35 5.093 -3.425 -6.561 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.610 -4.863 -7.577 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.924 -3.381 -8.212 1.00 0.00 H new ATOM 426 N SER A 36 5.278 -6.607 -7.185 1.00 0.00 N ATOM 427 CA SER A 36 4.662 -7.752 -7.814 1.00 0.00 C ATOM 428 C SER A 36 3.519 -8.320 -6.959 1.00 0.00 C ATOM 429 O SER A 36 2.864 -9.288 -7.361 1.00 0.00 O ATOM 430 CB SER A 36 5.773 -8.769 -8.054 1.00 0.00 C ATOM 431 OG SER A 36 6.655 -8.299 -9.065 1.00 0.00 O ATOM 0 H SER A 36 5.918 -6.875 -6.437 1.00 0.00 H new ATOM 0 HA SER A 36 4.196 -7.476 -8.760 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.325 -8.941 -7.130 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.343 -9.726 -8.351 1.00 0.00 H new ATOM 0 HG SER A 36 7.366 -8.958 -9.211 1.00 0.00 H new ATOM 437 N ASN A 37 3.237 -7.720 -5.796 1.00 0.00 N ATOM 438 CA ASN A 37 1.963 -7.898 -5.127 1.00 0.00 C ATOM 439 C ASN A 37 1.006 -6.890 -5.731 1.00 0.00 C ATOM 440 O ASN A 37 0.858 -5.810 -5.173 1.00 0.00 O ATOM 441 CB ASN A 37 2.078 -7.801 -3.596 1.00 0.00 C ATOM 442 CG ASN A 37 1.799 -9.169 -3.007 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.647 -10.062 -2.995 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.582 -9.398 -2.554 1.00 0.00 N ATOM 0 H ASN A 37 3.885 -7.105 -5.304 1.00 0.00 H new ATOM 0 HA ASN A 37 1.581 -8.906 -5.287 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.074 -7.462 -3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.369 -7.069 -3.208 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.338 -10.319 -2.191 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.115 -8.654 -2.567 1.00 0.00 H new ATOM 451 N SER A 38 0.377 -7.229 -6.862 1.00 0.00 N ATOM 452 CA SER A 38 -0.526 -6.356 -7.620 1.00 0.00 C ATOM 453 C SER A 38 -1.609 -5.680 -6.762 1.00 0.00 C ATOM 454 O SER A 38 -2.099 -4.617 -7.139 1.00 0.00 O ATOM 455 CB SER A 38 -1.124 -7.141 -8.771 1.00 0.00 C ATOM 456 OG SER A 38 -0.078 -7.700 -9.551 1.00 0.00 O ATOM 0 H SER A 38 0.486 -8.149 -7.289 1.00 0.00 H new ATOM 0 HA SER A 38 0.068 -5.528 -8.008 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.771 -7.931 -8.390 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.744 -6.490 -9.387 1.00 0.00 H new ATOM 0 HG SER A 38 -0.461 -8.210 -10.295 1.00 0.00 H new ATOM 462 N ASP A 39 -1.970 -6.244 -5.608 1.00 0.00 N ATOM 463 CA ASP A 39 -2.835 -5.613 -4.604 1.00 0.00 C ATOM 464 C ASP A 39 -2.231 -4.330 -4.015 1.00 0.00 C ATOM 465 O ASP A 39 -2.938 -3.351 -3.795 1.00 0.00 O ATOM 466 CB ASP A 39 -3.077 -6.607 -3.465 1.00 0.00 C ATOM 467 CG ASP A 39 -4.046 -6.055 -2.418 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.266 -6.009 -2.705 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.615 -5.761 -1.288 1.00 0.00 O ATOM 0 H ASP A 39 -1.661 -7.178 -5.337 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.764 -5.339 -5.104 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.475 -7.536 -3.873 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.127 -6.850 -2.988 1.00 0.00 H new ATOM 474 N CYS A 40 -0.919 -4.328 -3.783 1.00 0.00 N ATOM 475 CA CYS A 40 -0.103 -3.290 -3.155 1.00 0.00 C ATOM 476 C CYS A 40 0.627 -2.450 -4.198 1.00 0.00 C ATOM 477 O CYS A 40 1.114 -1.374 -3.872 1.00 0.00 O ATOM 478 CB CYS A 40 0.886 -3.975 -2.191 1.00 0.00 C ATOM 479 SG CYS A 40 0.025 -4.510 -0.699 1.00 0.00 S ATOM 0 H CYS A 40 -0.347 -5.128 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.742 -2.604 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.349 -4.832 -2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.689 -3.285 -1.930 1.00 0.00 H new ATOM 484 N THR A 41 0.706 -2.908 -5.443 1.00 0.00 N ATOM 485 CA THR A 41 1.494 -2.301 -6.494 1.00 0.00 C ATOM 486 C THR A 41 1.105 -0.845 -6.766 1.00 0.00 C ATOM 487 O THR A 41 2.004 -0.007 -6.841 1.00 0.00 O ATOM 488 CB THR A 41 1.334 -3.201 -7.718 1.00 0.00 C ATOM 489 OG1 THR A 41 1.943 -4.441 -7.450 1.00 0.00 O ATOM 490 CG2 THR A 41 1.939 -2.681 -9.005 1.00 0.00 C ATOM 0 H THR A 41 0.204 -3.740 -5.752 1.00 0.00 H new ATOM 0 HA THR A 41 2.542 -2.234 -6.201 1.00 0.00 H new ATOM 0 HB THR A 41 0.258 -3.260 -7.881 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.758 -4.528 -7.988 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.765 -3.400 -9.805 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.476 -1.729 -9.266 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.011 -2.539 -8.871 1.00 0.00 H new ATOM 498 N ALA A 42 -0.185 -0.509 -6.909 1.00 0.00 N ATOM 499 CA ALA A 42 -0.583 0.867 -7.202 1.00 0.00 C ATOM 500 C ALA A 42 -0.215 1.769 -6.029 1.00 0.00 C ATOM 501 O ALA A 42 0.362 2.838 -6.241 1.00 0.00 O ATOM 502 CB ALA A 42 -2.081 0.970 -7.508 1.00 0.00 C ATOM 0 H ALA A 42 -0.960 -1.167 -6.827 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.046 1.194 -8.093 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.338 2.008 -7.721 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.319 0.352 -8.374 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.653 0.623 -6.647 1.00 0.00 H new ATOM 508 N PHE A 43 -0.514 1.334 -4.803 1.00 0.00 N ATOM 509 CA PHE A 43 -0.126 2.021 -3.581 1.00 0.00 C ATOM 510 C PHE A 43 1.381 2.261 -3.637 1.00 0.00 C ATOM 511 O PHE A 43 1.827 3.397 -3.539 1.00 0.00 O ATOM 512 CB PHE A 43 -0.608 1.236 -2.334 1.00 0.00 C ATOM 513 CG PHE A 43 -0.138 1.768 -0.999 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.161 1.442 -0.591 1.00 0.00 C ATOM 515 CD2 PHE A 43 -0.972 2.507 -0.137 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.670 1.917 0.621 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.478 2.939 1.108 1.00 0.00 C ATOM 518 CZ PHE A 43 0.848 2.659 1.480 1.00 0.00 C ATOM 0 H PHE A 43 -1.043 0.478 -4.635 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.611 2.994 -3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.698 1.223 -2.335 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.277 0.202 -2.429 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.777 0.816 -1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -1.985 2.741 -0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.695 1.713 0.895 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.121 3.488 1.780 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.232 3.014 2.425 1.00 0.00 H new ATOM 528 N LEU A 44 2.200 1.228 -3.833 1.00 0.00 N ATOM 529 CA LEU A 44 3.639 1.367 -3.703 1.00 0.00 C ATOM 530 C LEU A 44 4.269 2.173 -4.831 1.00 0.00 C ATOM 531 O LEU A 44 5.225 2.911 -4.581 1.00 0.00 O ATOM 532 CB LEU A 44 4.304 -0.004 -3.610 1.00 0.00 C ATOM 533 CG LEU A 44 3.967 -0.773 -2.324 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.663 -2.132 -2.430 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.349 -0.007 -1.047 1.00 0.00 C ATOM 0 H LEU A 44 1.886 0.290 -4.082 1.00 0.00 H new ATOM 0 HA LEU A 44 3.809 1.923 -2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.002 -0.603 -4.469 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.385 0.122 -3.674 1.00 0.00 H new ATOM 0 HG LEU A 44 2.888 -0.903 -2.235 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.453 -2.719 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.293 -2.663 -3.307 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.739 -1.984 -2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.086 -0.603 -0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.422 0.185 -1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.811 0.940 -1.016 1.00 0.00 H new ATOM 547 N SER A 45 3.723 2.090 -6.043 1.00 0.00 N ATOM 548 CA SER A 45 4.087 2.973 -7.137 1.00 0.00 C ATOM 549 C SER A 45 3.962 4.422 -6.660 1.00 0.00 C ATOM 550 O SER A 45 4.876 5.224 -6.840 1.00 0.00 O ATOM 551 CB SER A 45 3.186 2.659 -8.338 1.00 0.00 C ATOM 552 OG SER A 45 3.560 3.418 -9.474 1.00 0.00 O ATOM 0 H SER A 45 3.012 1.402 -6.290 1.00 0.00 H new ATOM 0 HA SER A 45 5.119 2.823 -7.453 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.246 1.596 -8.572 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.148 2.871 -8.082 1.00 0.00 H new ATOM 0 HG SER A 45 2.970 3.196 -10.224 1.00 0.00 H new ATOM 558 N GLN A 46 2.849 4.735 -6.003 1.00 0.00 N ATOM 559 CA GLN A 46 2.550 6.070 -5.521 1.00 0.00 C ATOM 560 C GLN A 46 3.370 6.457 -4.282 1.00 0.00 C ATOM 561 O GLN A 46 3.802 7.610 -4.212 1.00 0.00 O ATOM 562 CB GLN A 46 1.026 6.180 -5.335 1.00 0.00 C ATOM 563 CG GLN A 46 0.403 6.309 -6.741 1.00 0.00 C ATOM 564 CD GLN A 46 -1.100 6.102 -6.847 1.00 0.00 C ATOM 565 OE1 GLN A 46 -1.846 7.036 -7.137 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.554 4.870 -6.753 1.00 0.00 N ATOM 0 H GLN A 46 2.121 4.053 -5.790 1.00 0.00 H new ATOM 0 HA GLN A 46 2.860 6.810 -6.259 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.637 5.301 -4.821 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.775 7.045 -4.722 1.00 0.00 H new ATOM 0 HG2 GLN A 46 0.637 7.301 -7.127 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.892 5.589 -7.397 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -0.919 4.109 -6.511 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.541 4.676 -6.922 1.00 0.00 H new ATOM 575 N CYS A 47 3.620 5.560 -3.323 1.00 0.00 N ATOM 576 CA CYS A 47 4.287 5.914 -2.058 1.00 0.00 C ATOM 577 C CYS A 47 5.813 5.727 -2.069 1.00 0.00 C ATOM 578 O CYS A 47 6.486 6.204 -1.151 1.00 0.00 O ATOM 579 CB CYS A 47 3.692 5.145 -0.867 1.00 0.00 C ATOM 580 SG CYS A 47 1.907 4.856 -0.937 1.00 0.00 S ATOM 0 H CYS A 47 3.369 4.574 -3.397 1.00 0.00 H new ATOM 0 HA CYS A 47 4.098 6.981 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.195 4.181 -0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.918 5.695 0.047 1.00 0.00 H new ATOM 585 N TYR A 48 6.375 5.035 -3.061 1.00 0.00 N ATOM 586 CA TYR A 48 7.808 4.754 -3.181 1.00 0.00 C ATOM 587 C TYR A 48 8.343 5.058 -4.577 1.00 0.00 C ATOM 588 O TYR A 48 9.484 5.508 -4.708 1.00 0.00 O ATOM 589 CB TYR A 48 8.114 3.300 -2.842 1.00 0.00 C ATOM 590 CG TYR A 48 8.147 3.002 -1.363 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.332 3.176 -0.624 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.040 2.388 -0.770 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.445 2.661 0.679 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.193 1.780 0.484 1.00 0.00 C ATOM 595 CZ TYR A 48 8.386 1.909 1.229 1.00 0.00 C ATOM 596 OH TYR A 48 8.507 1.317 2.453 1.00 0.00 O ATOM 0 H TYR A 48 5.829 4.642 -3.828 1.00 0.00 H new ATOM 0 HA TYR A 48 8.306 5.411 -2.468 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.364 2.664 -3.313 1.00 0.00 H new ATOM 0 HB3 TYR A 48 9.077 3.033 -3.276 1.00 0.00 H new ATOM 0 HD1 TYR A 48 10.162 3.710 -1.062 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.083 2.382 -1.270 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.340 2.840 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.379 1.199 0.890 1.00 0.00 H new ATOM 0 HH TYR A 48 8.286 0.365 2.379 1.00 0.00 H new ATOM 606 N GLY A 49 7.567 4.741 -5.610 1.00 0.00 N ATOM 607 CA GLY A 49 8.014 4.687 -6.993 1.00 0.00 C ATOM 608 C GLY A 49 7.784 3.297 -7.583 1.00 0.00 C ATOM 609 O GLY A 49 7.634 3.180 -8.795 1.00 0.00 O ATOM 0 H GLY A 49 6.580 4.508 -5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.478 5.431 -7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.073 4.940 -7.048 1.00 0.00 H new ATOM 613 N GLY A 50 7.642 2.264 -6.746 1.00 0.00 N ATOM 614 CA GLY A 50 7.414 0.897 -7.184 1.00 0.00 C ATOM 615 C GLY A 50 8.699 0.285 -7.726 1.00 0.00 C ATOM 616 O GLY A 50 8.880 0.232 -8.941 1.00 0.00 O ATOM 0 H GLY A 50 7.684 2.363 -5.732 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.044 0.300 -6.351 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.644 0.880 -7.955 1.00 0.00 H new ATOM 620 N CYS A 51 9.533 -0.226 -6.818 1.00 0.00 N ATOM 621 CA CYS A 51 10.815 -0.871 -7.092 1.00 0.00 C ATOM 622 C CYS A 51 11.693 0.025 -7.959 1.00 0.00 C ATOM 623 O CYS A 51 12.002 1.139 -7.479 1.00 0.00 O ATOM 624 CB CYS A 51 10.648 -2.274 -7.695 1.00 0.00 C ATOM 625 SG CYS A 51 10.013 -3.578 -6.625 1.00 0.00 S ATOM 626 OXT CYS A 51 12.132 -0.415 -9.047 1.00 0.00 O ATOM 0 H CYS A 51 9.320 -0.199 -5.821 1.00 0.00 H new ATOM 0 HA CYS A 51 11.321 -1.014 -6.137 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.983 -2.192 -8.554 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.619 -2.594 -8.073 1.00 0.00 H new