USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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 1 GLY N :NH3+ -163:sc= 0 (180deg=-0.0558) USER MOD Single : A 5 GLN : amide:sc= -1.12 K(o=-1.1,f=-1.8) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.417 K(o=0.42,f=-0.79) USER MOD Single : A 19 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.21) USER MOD Single : A 21 THR OG1 : rot -36:sc= 0.465 USER MOD Single : A 26 ASN : amide:sc= -0.0353 K(o=-0.035,f=-1.5) USER MOD Single : A 31 TYR OH : rot -123:sc= 0.00394 USER MOD Single : A 36 SER OG : rot -73:sc= 1.28 USER MOD Single : A 37 ASN : amide:sc=-0.00917 X(o=-0.0092,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -106:sc= 0.258 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0.245 X(o=0.24,f=-0.0066) USER MOD Single : A 48 TYR OH : rot -113:sc= 0.00683 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.315 -6.943 -2.776 1.00 0.00 N ATOM 2 CA GLY A 1 -7.735 -7.533 -1.572 1.00 0.00 C ATOM 3 C GLY A 1 -8.113 -6.660 -0.404 1.00 0.00 C ATOM 4 O GLY A 1 -9.298 -6.577 -0.081 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.325 -7.650 -3.539 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.288 -6.635 -2.577 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.746 -6.124 -3.070 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.106 -8.547 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.651 -7.600 -1.664 1.00 0.00 H new ATOM 10 N GLU A 2 -7.139 -5.965 0.173 1.00 0.00 N ATOM 11 CA GLU A 2 -7.337 -4.997 1.246 1.00 0.00 C ATOM 12 C GLU A 2 -6.887 -3.621 0.780 1.00 0.00 C ATOM 13 O GLU A 2 -7.655 -2.668 0.876 1.00 0.00 O ATOM 14 CB GLU A 2 -6.656 -5.443 2.550 1.00 0.00 C ATOM 15 CG GLU A 2 -5.135 -5.557 2.436 1.00 0.00 C ATOM 16 CD GLU A 2 -4.580 -6.730 3.235 1.00 0.00 C ATOM 17 OE1 GLU A 2 -4.446 -6.639 4.473 1.00 0.00 O ATOM 18 OE2 GLU A 2 -4.297 -7.776 2.599 1.00 0.00 O ATOM 0 H GLU A 2 -6.161 -6.062 -0.101 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.400 -4.937 1.481 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.901 -4.733 3.340 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -7.063 -6.408 2.852 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.859 -5.672 1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.677 -4.632 2.787 1.00 0.00 H new ATOM 25 N CYS A 3 -5.676 -3.508 0.225 1.00 0.00 N ATOM 26 CA CYS A 3 -5.164 -2.214 -0.172 1.00 0.00 C ATOM 27 C CYS A 3 -6.047 -1.622 -1.278 1.00 0.00 C ATOM 28 O CYS A 3 -6.387 -0.442 -1.237 1.00 0.00 O ATOM 29 CB CYS A 3 -3.721 -2.330 -0.627 1.00 0.00 C ATOM 30 SG CYS A 3 -3.038 -0.697 -0.946 1.00 0.00 S ATOM 0 H CYS A 3 -5.048 -4.291 0.047 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.189 -1.542 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.131 -2.836 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.664 -2.939 -1.529 1.00 0.00 H new ATOM 35 N GLU A 4 -6.476 -2.458 -2.230 1.00 0.00 N ATOM 36 CA GLU A 4 -7.368 -2.045 -3.309 1.00 0.00 C ATOM 37 C GLU A 4 -8.735 -1.575 -2.803 1.00 0.00 C ATOM 38 O GLU A 4 -9.355 -0.740 -3.458 1.00 0.00 O ATOM 39 CB GLU A 4 -7.572 -3.196 -4.297 1.00 0.00 C ATOM 40 CG GLU A 4 -6.307 -3.535 -5.086 1.00 0.00 C ATOM 41 CD GLU A 4 -6.660 -4.432 -6.270 1.00 0.00 C ATOM 42 OE1 GLU A 4 -7.015 -3.902 -7.343 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.651 -5.680 -6.129 1.00 0.00 O ATOM 0 H GLU A 4 -6.211 -3.442 -2.270 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.887 -1.200 -3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.903 -4.081 -3.753 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.369 -2.934 -4.993 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.832 -2.620 -5.440 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.588 -4.037 -4.439 1.00 0.00 H new ATOM 50 N GLN A 5 -9.218 -2.074 -1.659 1.00 0.00 N ATOM 51 CA GLN A 5 -10.450 -1.571 -1.059 1.00 0.00 C ATOM 52 C GLN A 5 -10.222 -0.143 -0.578 1.00 0.00 C ATOM 53 O GLN A 5 -11.044 0.740 -0.811 1.00 0.00 O ATOM 54 CB GLN A 5 -10.899 -2.491 0.090 1.00 0.00 C ATOM 55 CG GLN A 5 -12.269 -2.095 0.668 1.00 0.00 C ATOM 56 CD GLN A 5 -12.226 -0.889 1.616 1.00 0.00 C ATOM 57 OE1 GLN A 5 -11.255 -0.641 2.332 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.299 -0.132 1.702 1.00 0.00 N ATOM 0 H GLN A 5 -8.771 -2.826 -1.134 1.00 0.00 H new ATOM 0 HA GLN A 5 -11.249 -1.565 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.945 -3.519 -0.270 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.153 -2.464 0.884 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.948 -1.872 -0.155 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.686 -2.949 1.202 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -14.109 -0.327 1.114 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.320 0.650 2.356 1.00 0.00 H new ATOM 67 N CYS A 6 -9.096 0.088 0.086 1.00 0.00 N ATOM 68 CA CYS A 6 -8.776 1.393 0.619 1.00 0.00 C ATOM 69 C CYS A 6 -8.574 2.414 -0.499 1.00 0.00 C ATOM 70 O CYS A 6 -9.040 3.548 -0.388 1.00 0.00 O ATOM 71 CB CYS A 6 -7.534 1.240 1.477 1.00 0.00 C ATOM 72 SG CYS A 6 -7.155 2.705 2.440 1.00 0.00 S ATOM 0 H CYS A 6 -8.387 -0.623 0.266 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.600 1.772 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.668 0.394 2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.684 1.005 0.836 1.00 0.00 H new ATOM 77 N PHE A 7 -7.917 1.999 -1.587 1.00 0.00 N ATOM 78 CA PHE A 7 -7.847 2.774 -2.815 1.00 0.00 C ATOM 79 C PHE A 7 -9.249 3.064 -3.337 1.00 0.00 C ATOM 80 O PHE A 7 -9.514 4.208 -3.707 1.00 0.00 O ATOM 81 CB PHE A 7 -6.986 2.067 -3.870 1.00 0.00 C ATOM 82 CG PHE A 7 -5.661 2.762 -4.098 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.655 2.694 -3.118 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.451 3.540 -5.255 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.449 3.385 -3.313 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.245 4.239 -5.438 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.239 4.163 -4.462 1.00 0.00 C ATOM 0 H PHE A 7 -7.419 1.110 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.365 3.726 -2.595 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.804 1.039 -3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.535 2.021 -4.811 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.809 2.113 -2.220 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.224 3.599 -6.007 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.671 3.317 -2.567 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.093 4.833 -6.327 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.311 4.699 -4.594 1.00 0.00 H new ATOM 97 N SER A 8 -10.145 2.069 -3.355 1.00 0.00 N ATOM 98 CA SER A 8 -11.538 2.230 -3.757 1.00 0.00 C ATOM 99 C SER A 8 -12.147 3.428 -3.024 1.00 0.00 C ATOM 100 O SER A 8 -12.764 4.288 -3.654 1.00 0.00 O ATOM 101 CB SER A 8 -12.332 0.936 -3.494 1.00 0.00 C ATOM 102 OG SER A 8 -13.369 0.714 -4.430 1.00 0.00 O ATOM 0 H SER A 8 -9.912 1.113 -3.084 1.00 0.00 H new ATOM 0 HA SER A 8 -11.586 2.424 -4.828 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.647 0.088 -3.513 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.759 0.978 -2.492 1.00 0.00 H new ATOM 0 HG SER A 8 -13.834 -0.121 -4.212 1.00 0.00 H new ATOM 108 N ASP A 9 -11.933 3.537 -1.707 1.00 0.00 N ATOM 109 CA ASP A 9 -12.543 4.587 -0.893 1.00 0.00 C ATOM 110 C ASP A 9 -11.644 5.830 -0.767 1.00 0.00 C ATOM 111 O ASP A 9 -11.666 6.522 0.252 1.00 0.00 O ATOM 112 CB ASP A 9 -12.955 3.993 0.473 1.00 0.00 C ATOM 113 CG ASP A 9 -14.337 4.498 0.886 1.00 0.00 C ATOM 114 OD1 ASP A 9 -15.305 4.273 0.116 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.502 5.112 1.964 1.00 0.00 O ATOM 0 H ASP A 9 -11.334 2.901 -1.181 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.442 4.948 -1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.962 2.905 0.415 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.221 4.267 1.231 1.00 0.00 H new ATOM 120 N GLY A 10 -10.933 6.189 -1.845 1.00 0.00 N ATOM 121 CA GLY A 10 -10.235 7.468 -1.992 1.00 0.00 C ATOM 122 C GLY A 10 -8.750 7.438 -1.622 1.00 0.00 C ATOM 123 O GLY A 10 -8.125 8.499 -1.529 1.00 0.00 O ATOM 0 H GLY A 10 -10.827 5.581 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.330 7.801 -3.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.734 8.211 -1.371 1.00 0.00 H new ATOM 127 N GLY A 11 -8.171 6.254 -1.397 1.00 0.00 N ATOM 128 CA GLY A 11 -6.776 6.086 -1.001 1.00 0.00 C ATOM 129 C GLY A 11 -5.785 6.757 -1.957 1.00 0.00 C ATOM 130 O GLY A 11 -5.999 6.737 -3.173 1.00 0.00 O ATOM 0 H GLY A 11 -8.672 5.370 -1.488 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.638 6.497 -0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.549 5.022 -0.943 1.00 0.00 H new ATOM 134 N ASP A 12 -4.692 7.307 -1.413 1.00 0.00 N ATOM 135 CA ASP A 12 -3.383 7.347 -2.078 1.00 0.00 C ATOM 136 C ASP A 12 -2.450 6.533 -1.167 1.00 0.00 C ATOM 137 O ASP A 12 -2.560 5.311 -1.139 1.00 0.00 O ATOM 138 CB ASP A 12 -2.832 8.776 -2.244 1.00 0.00 C ATOM 139 CG ASP A 12 -3.127 9.582 -3.502 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.864 9.140 -4.411 1.00 0.00 O ATOM 141 OD2 ASP A 12 -2.588 10.713 -3.573 1.00 0.00 O ATOM 0 H ASP A 12 -4.691 7.741 -0.490 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.462 6.947 -3.089 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.193 9.359 -1.397 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.748 8.715 -2.149 1.00 0.00 H new ATOM 146 N CYS A 13 -1.689 7.170 -0.264 1.00 0.00 N ATOM 147 CA CYS A 13 -0.714 6.520 0.604 1.00 0.00 C ATOM 148 C CYS A 13 -1.068 6.705 2.073 1.00 0.00 C ATOM 149 O CYS A 13 -1.253 5.727 2.804 1.00 0.00 O ATOM 150 CB CYS A 13 0.687 7.055 0.282 1.00 0.00 C ATOM 151 SG CYS A 13 1.201 6.592 -1.384 1.00 0.00 S ATOM 0 H CYS A 13 -1.742 8.178 -0.119 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.728 5.446 0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.695 8.141 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.402 6.666 1.007 1.00 0.00 H new ATOM 156 N THR A 14 -1.128 7.947 2.538 1.00 0.00 N ATOM 157 CA THR A 14 -1.300 8.224 3.949 1.00 0.00 C ATOM 158 C THR A 14 -2.681 7.769 4.424 1.00 0.00 C ATOM 159 O THR A 14 -2.751 7.165 5.496 1.00 0.00 O ATOM 160 CB THR A 14 -0.963 9.696 4.211 1.00 0.00 C ATOM 161 OG1 THR A 14 0.403 9.868 3.872 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.156 10.112 5.665 1.00 0.00 C ATOM 0 H THR A 14 -1.059 8.778 1.951 1.00 0.00 H new ATOM 0 HA THR A 14 -0.605 7.643 4.556 1.00 0.00 H new ATOM 0 HB THR A 14 -1.637 10.314 3.617 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.663 10.801 4.023 1.00 0.00 H new ATOM 0 HG21 THR A 14 -0.900 11.165 5.779 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.196 9.959 5.952 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.510 9.510 6.304 1.00 0.00 H new ATOM 170 N THR A 15 -3.751 7.941 3.640 1.00 0.00 N ATOM 171 CA THR A 15 -5.100 7.551 4.054 1.00 0.00 C ATOM 172 C THR A 15 -5.329 6.045 3.791 1.00 0.00 C ATOM 173 O THR A 15 -6.444 5.620 3.510 1.00 0.00 O ATOM 174 CB THR A 15 -6.081 8.541 3.355 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.263 8.777 4.100 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.486 8.225 1.919 1.00 0.00 C ATOM 0 H THR A 15 -3.706 8.352 2.707 1.00 0.00 H new ATOM 0 HA THR A 15 -5.272 7.638 5.127 1.00 0.00 H new ATOM 0 HB THR A 15 -5.459 9.435 3.312 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.837 9.405 3.613 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.169 8.993 1.556 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.598 8.202 1.287 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.981 7.254 1.886 1.00 0.00 H new ATOM 184 N CYS A 16 -4.297 5.204 3.973 1.00 0.00 N ATOM 185 CA CYS A 16 -4.313 3.733 3.927 1.00 0.00 C ATOM 186 C CYS A 16 -3.122 3.156 4.695 1.00 0.00 C ATOM 187 O CYS A 16 -3.148 1.983 5.060 1.00 0.00 O ATOM 188 CB CYS A 16 -4.217 3.187 2.492 1.00 0.00 C ATOM 189 SG CYS A 16 -5.621 3.507 1.402 1.00 0.00 S ATOM 0 H CYS A 16 -3.362 5.561 4.170 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.262 3.435 4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.324 3.607 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.070 2.108 2.548 1.00 0.00 H new ATOM 194 N PHE A 17 -2.059 3.925 4.960 1.00 0.00 N ATOM 195 CA PHE A 17 -1.001 3.402 5.810 1.00 0.00 C ATOM 196 C PHE A 17 -1.468 3.302 7.266 1.00 0.00 C ATOM 197 O PHE A 17 -1.010 2.411 7.987 1.00 0.00 O ATOM 198 CB PHE A 17 0.292 4.222 5.671 1.00 0.00 C ATOM 199 CG PHE A 17 1.477 3.572 6.367 1.00 0.00 C ATOM 200 CD1 PHE A 17 1.768 2.218 6.128 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.269 4.287 7.283 1.00 0.00 C ATOM 202 CE1 PHE A 17 2.797 1.569 6.828 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.323 3.648 7.963 1.00 0.00 C ATOM 204 CZ PHE A 17 3.592 2.291 7.723 1.00 0.00 C ATOM 0 H PHE A 17 -1.916 4.873 4.611 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.768 2.392 5.474 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.523 4.352 4.614 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.133 5.217 6.087 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.193 1.670 5.397 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.068 5.332 7.466 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.974 0.515 6.676 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.924 4.201 8.669 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.413 1.805 8.230 1.00 0.00 H new ATOM 214 N ASN A 18 -2.365 4.204 7.709 1.00 0.00 N ATOM 215 CA ASN A 18 -2.822 4.375 9.103 1.00 0.00 C ATOM 216 C ASN A 18 -1.665 4.351 10.111 1.00 0.00 C ATOM 217 O ASN A 18 -1.814 3.939 11.258 1.00 0.00 O ATOM 218 CB ASN A 18 -3.845 3.297 9.457 1.00 0.00 C ATOM 219 CG ASN A 18 -4.636 3.580 10.735 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.817 4.721 11.174 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.124 2.531 11.367 1.00 0.00 N ATOM 0 H ASN A 18 -2.813 4.865 7.074 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.285 5.360 9.168 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.543 3.188 8.627 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.328 2.343 9.566 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.657 2.657 12.227 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.968 1.594 10.995 1.00 0.00 H new ATOM 228 N ASN A 19 -0.472 4.739 9.662 1.00 0.00 N ATOM 229 CA ASN A 19 0.775 4.572 10.384 1.00 0.00 C ATOM 230 C ASN A 19 1.032 3.127 10.837 1.00 0.00 C ATOM 231 O ASN A 19 1.115 2.832 12.029 1.00 0.00 O ATOM 232 CB ASN A 19 0.885 5.627 11.479 1.00 0.00 C ATOM 233 CG ASN A 19 2.224 5.552 12.189 1.00 0.00 C ATOM 234 OD1 ASN A 19 3.271 5.613 11.553 1.00 0.00 O ATOM 235 ND2 ASN A 19 2.217 5.450 13.503 1.00 0.00 N ATOM 0 H ASN A 19 -0.350 5.192 8.756 1.00 0.00 H new ATOM 0 HA ASN A 19 1.602 4.750 9.697 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.757 6.619 11.045 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.080 5.489 12.201 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.098 5.420 14.017 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.331 5.401 14.006 1.00 0.00 H new ATOM 242 N GLY A 20 1.136 2.204 9.882 1.00 0.00 N ATOM 243 CA GLY A 20 1.628 0.854 10.133 1.00 0.00 C ATOM 244 C GLY A 20 0.560 -0.076 10.710 1.00 0.00 C ATOM 245 O GLY A 20 0.890 -1.096 11.317 1.00 0.00 O ATOM 0 H GLY A 20 0.880 2.374 8.909 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.004 0.432 9.201 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.470 0.903 10.823 1.00 0.00 H new ATOM 249 N THR A 21 -0.718 0.263 10.538 1.00 0.00 N ATOM 250 CA THR A 21 -1.854 -0.546 10.982 1.00 0.00 C ATOM 251 C THR A 21 -3.093 -0.235 10.118 1.00 0.00 C ATOM 252 O THR A 21 -4.219 -0.152 10.618 1.00 0.00 O ATOM 253 CB THR A 21 -2.023 -0.482 12.512 1.00 0.00 C ATOM 254 OG1 THR A 21 -3.146 -1.207 12.984 1.00 0.00 O ATOM 255 CG2 THR A 21 -2.118 0.956 12.966 1.00 0.00 C ATOM 0 H THR A 21 -0.999 1.128 10.075 1.00 0.00 H new ATOM 0 HA THR A 21 -1.672 -1.607 10.809 1.00 0.00 H new ATOM 0 HB THR A 21 -1.139 -0.955 12.939 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.880 -1.128 12.340 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.237 0.989 14.049 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.209 1.487 12.685 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.977 1.431 12.492 1.00 0.00 H new ATOM 263 N GLY A 22 -2.882 0.009 8.823 1.00 0.00 N ATOM 264 CA GLY A 22 -3.912 0.180 7.806 1.00 0.00 C ATOM 265 C GLY A 22 -3.764 -0.945 6.784 1.00 0.00 C ATOM 266 O GLY A 22 -2.842 -1.755 6.923 1.00 0.00 O ATOM 0 H GLY A 22 -1.941 0.096 8.440 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.903 0.153 8.260 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.810 1.151 7.321 1.00 0.00 H new ATOM 270 N PRO A 23 -4.643 -1.034 5.771 1.00 0.00 N ATOM 271 CA PRO A 23 -4.698 -2.216 4.927 1.00 0.00 C ATOM 272 C PRO A 23 -3.366 -2.399 4.201 1.00 0.00 C ATOM 273 O PRO A 23 -2.726 -3.446 4.326 1.00 0.00 O ATOM 274 CB PRO A 23 -5.897 -2.036 3.997 1.00 0.00 C ATOM 275 CG PRO A 23 -6.233 -0.553 4.058 1.00 0.00 C ATOM 276 CD PRO A 23 -5.590 -0.020 5.331 1.00 0.00 C ATOM 0 HA PRO A 23 -4.839 -3.135 5.497 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.655 -2.343 2.979 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.741 -2.644 4.321 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.850 -0.031 3.181 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.312 -0.399 4.074 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.085 0.927 5.143 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.343 0.167 6.097 1.00 0.00 H new ATOM 284 N CYS A 24 -2.904 -1.356 3.509 1.00 0.00 N ATOM 285 CA CYS A 24 -1.584 -1.338 2.911 1.00 0.00 C ATOM 286 C CYS A 24 -0.580 -0.829 3.948 1.00 0.00 C ATOM 287 O CYS A 24 -0.139 0.314 3.879 1.00 0.00 O ATOM 288 CB CYS A 24 -1.565 -0.551 1.590 1.00 0.00 C ATOM 289 SG CYS A 24 -3.092 0.127 0.911 1.00 0.00 S ATOM 0 H CYS A 24 -3.441 -0.503 3.352 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.289 -2.349 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.873 0.281 1.720 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.137 -1.206 0.831 1.00 0.00 H new ATOM 294 N ALA A 25 -0.206 -1.679 4.911 1.00 0.00 N ATOM 295 CA ALA A 25 0.830 -1.371 5.896 1.00 0.00 C ATOM 296 C ALA A 25 2.020 -2.310 5.797 1.00 0.00 C ATOM 297 O ALA A 25 3.169 -1.866 5.769 1.00 0.00 O ATOM 298 CB ALA A 25 0.262 -1.369 7.310 1.00 0.00 C ATOM 0 H ALA A 25 -0.618 -2.605 5.027 1.00 0.00 H new ATOM 0 HA ALA A 25 1.191 -0.368 5.667 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.055 -1.137 8.020 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.524 -0.617 7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.152 -2.351 7.537 1.00 0.00 H new ATOM 304 N ASN A 26 1.773 -3.613 5.730 1.00 0.00 N ATOM 305 CA ASN A 26 2.856 -4.593 5.651 1.00 0.00 C ATOM 306 C ASN A 26 3.610 -4.459 4.328 1.00 0.00 C ATOM 307 O ASN A 26 4.802 -4.764 4.261 1.00 0.00 O ATOM 308 CB ASN A 26 2.296 -6.008 5.802 1.00 0.00 C ATOM 309 CG ASN A 26 1.748 -6.294 7.194 1.00 0.00 C ATOM 310 OD1 ASN A 26 1.492 -5.392 7.990 1.00 0.00 O ATOM 311 ND2 ASN A 26 1.555 -7.555 7.512 1.00 0.00 N ATOM 0 H ASN A 26 0.836 -4.017 5.729 1.00 0.00 H new ATOM 0 HA ASN A 26 3.556 -4.402 6.464 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.503 -6.157 5.069 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.081 -6.728 5.573 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.187 -7.799 8.432 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.773 -8.290 6.839 1.00 0.00 H new ATOM 318 N CYS A 27 2.927 -3.922 3.311 1.00 0.00 N ATOM 319 CA CYS A 27 3.453 -3.562 2.004 1.00 0.00 C ATOM 320 C CYS A 27 4.555 -2.495 2.064 1.00 0.00 C ATOM 321 O CYS A 27 5.055 -2.136 1.012 1.00 0.00 O ATOM 322 CB CYS A 27 2.305 -3.126 1.078 1.00 0.00 C ATOM 323 SG CYS A 27 0.912 -4.295 1.065 1.00 0.00 S ATOM 0 H CYS A 27 1.931 -3.717 3.391 1.00 0.00 H new ATOM 0 HA CYS A 27 3.929 -4.453 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.946 -2.146 1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.687 -3.015 0.063 1.00 0.00 H new ATOM 328 N LEU A 28 4.913 -1.936 3.230 1.00 0.00 N ATOM 329 CA LEU A 28 5.946 -0.917 3.383 1.00 0.00 C ATOM 330 C LEU A 28 7.155 -1.535 4.074 1.00 0.00 C ATOM 331 O LEU A 28 8.275 -1.526 3.567 1.00 0.00 O ATOM 332 CB LEU A 28 5.400 0.215 4.275 1.00 0.00 C ATOM 333 CG LEU A 28 4.279 1.089 3.708 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.746 2.124 2.698 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.126 0.335 3.060 1.00 0.00 C ATOM 0 H LEU A 28 4.475 -2.193 4.115 1.00 0.00 H new ATOM 0 HA LEU A 28 6.229 -0.527 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.041 -0.232 5.202 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.233 0.867 4.538 1.00 0.00 H new ATOM 0 HG LEU A 28 3.923 1.575 4.616 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.891 2.701 2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.466 2.793 3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.217 1.621 1.853 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.387 1.047 2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.502 -0.260 2.228 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.662 -0.322 3.796 1.00 0.00 H new ATOM 347 N ALA A 29 6.914 -2.055 5.279 1.00 0.00 N ATOM 348 CA ALA A 29 7.954 -2.372 6.237 1.00 0.00 C ATOM 349 C ALA A 29 8.886 -3.454 5.699 1.00 0.00 C ATOM 350 O ALA A 29 10.109 -3.287 5.662 1.00 0.00 O ATOM 351 CB ALA A 29 7.278 -2.791 7.540 1.00 0.00 C ATOM 0 H ALA A 29 5.974 -2.268 5.614 1.00 0.00 H new ATOM 0 HA ALA A 29 8.581 -1.499 6.420 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.038 -3.036 8.282 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.661 -1.972 7.910 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.651 -3.665 7.360 1.00 0.00 H new ATOM 357 N GLY A 30 8.292 -4.546 5.228 1.00 0.00 N ATOM 358 CA GLY A 30 8.979 -5.609 4.535 1.00 0.00 C ATOM 359 C GLY A 30 8.373 -5.676 3.152 1.00 0.00 C ATOM 360 O GLY A 30 7.517 -6.534 2.924 1.00 0.00 O ATOM 0 H GLY A 30 7.290 -4.712 5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.049 -5.410 4.481 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.857 -6.557 5.059 1.00 0.00 H new ATOM 364 N TYR A 31 8.782 -4.788 2.232 1.00 0.00 N ATOM 365 CA TYR A 31 8.207 -4.812 0.891 1.00 0.00 C ATOM 366 C TYR A 31 9.172 -5.200 -0.240 1.00 0.00 C ATOM 367 O TYR A 31 9.033 -4.698 -1.359 1.00 0.00 O ATOM 368 CB TYR A 31 7.641 -3.401 0.674 1.00 0.00 C ATOM 369 CG TYR A 31 8.509 -2.327 0.036 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.911 -2.341 0.132 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.878 -1.381 -0.783 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.659 -1.391 -0.577 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.604 -0.404 -1.486 1.00 0.00 C ATOM 374 CZ TYR A 31 10.018 -0.417 -1.384 1.00 0.00 C ATOM 375 OH TYR A 31 10.796 0.470 -2.067 1.00 0.00 O ATOM 0 H TYR A 31 9.487 -4.068 2.390 1.00 0.00 H new ATOM 0 HA TYR A 31 7.454 -5.599 0.843 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.745 -3.501 0.061 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.322 -3.026 1.646 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.408 -3.077 0.747 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.802 -1.403 -0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.737 -1.401 -0.508 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.098 0.337 -2.088 1.00 0.00 H new ATOM 0 HH TYR A 31 10.546 1.384 -1.817 1.00 0.00 H new ATOM 385 N PRO A 32 9.940 -6.294 -0.136 1.00 0.00 N ATOM 386 CA PRO A 32 10.829 -6.657 -1.224 1.00 0.00 C ATOM 387 C PRO A 32 10.073 -7.412 -2.332 1.00 0.00 C ATOM 388 O PRO A 32 10.670 -7.719 -3.363 1.00 0.00 O ATOM 389 CB PRO A 32 11.922 -7.520 -0.592 1.00 0.00 C ATOM 390 CG PRO A 32 11.196 -8.176 0.577 1.00 0.00 C ATOM 391 CD PRO A 32 10.251 -7.076 1.040 1.00 0.00 C ATOM 0 HA PRO A 32 11.254 -5.778 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 32 12.311 -8.258 -1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.769 -6.921 -0.258 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.656 -9.071 0.268 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.886 -8.476 1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.346 -7.498 1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 32 10.718 -6.458 1.807 1.00 0.00 H new ATOM 399 N ALA A 33 8.793 -7.750 -2.113 1.00 0.00 N ATOM 400 CA ALA A 33 7.913 -8.407 -3.073 1.00 0.00 C ATOM 401 C ALA A 33 6.659 -7.572 -3.377 1.00 0.00 C ATOM 402 O ALA A 33 5.823 -8.008 -4.171 1.00 0.00 O ATOM 403 CB ALA A 33 7.539 -9.789 -2.523 1.00 0.00 C ATOM 0 H ALA A 33 8.330 -7.562 -1.224 1.00 0.00 H new ATOM 0 HA ALA A 33 8.441 -8.514 -4.020 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.880 -10.295 -3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.443 -10.381 -2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.027 -9.674 -1.567 1.00 0.00 H new ATOM 409 N GLY A 34 6.493 -6.394 -2.767 1.00 0.00 N ATOM 410 CA GLY A 34 5.248 -5.642 -2.873 1.00 0.00 C ATOM 411 C GLY A 34 4.981 -5.114 -4.281 1.00 0.00 C ATOM 412 O GLY A 34 3.826 -5.082 -4.703 1.00 0.00 O ATOM 0 H GLY A 34 7.208 -5.944 -2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.419 -6.280 -2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.277 -4.804 -2.177 1.00 0.00 H new ATOM 416 N CYS A 35 6.022 -4.779 -5.047 1.00 0.00 N ATOM 417 CA CYS A 35 5.879 -4.388 -6.448 1.00 0.00 C ATOM 418 C CYS A 35 5.365 -5.549 -7.305 1.00 0.00 C ATOM 419 O CYS A 35 4.839 -5.327 -8.396 1.00 0.00 O ATOM 420 CB CYS A 35 7.216 -3.902 -7.013 1.00 0.00 C ATOM 421 SG CYS A 35 8.123 -2.773 -5.935 1.00 0.00 S ATOM 0 H CYS A 35 6.986 -4.772 -4.712 1.00 0.00 H new ATOM 0 HA CYS A 35 5.151 -3.577 -6.482 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.844 -4.768 -7.220 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.034 -3.405 -7.966 1.00 0.00 H new ATOM 426 N SER A 36 5.518 -6.799 -6.855 1.00 0.00 N ATOM 427 CA SER A 36 4.953 -7.951 -7.508 1.00 0.00 C ATOM 428 C SER A 36 3.479 -8.147 -7.133 1.00 0.00 C ATOM 429 O SER A 36 2.712 -8.613 -7.978 1.00 0.00 O ATOM 430 CB SER A 36 5.860 -9.153 -7.212 1.00 0.00 C ATOM 431 OG SER A 36 5.590 -9.822 -5.997 1.00 0.00 O ATOM 0 H SER A 36 6.048 -7.026 -6.014 1.00 0.00 H new ATOM 0 HA SER A 36 4.926 -7.816 -8.589 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.769 -9.867 -8.030 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.895 -8.813 -7.199 1.00 0.00 H new ATOM 0 HG SER A 36 5.890 -9.269 -5.245 1.00 0.00 H new ATOM 437 N ASN A 37 3.071 -7.771 -5.913 1.00 0.00 N ATOM 438 CA ASN A 37 1.710 -7.957 -5.417 1.00 0.00 C ATOM 439 C ASN A 37 0.834 -6.873 -6.010 1.00 0.00 C ATOM 440 O ASN A 37 0.832 -5.765 -5.482 1.00 0.00 O ATOM 441 CB ASN A 37 1.631 -7.854 -3.872 1.00 0.00 C ATOM 442 CG ASN A 37 1.464 -9.217 -3.241 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.310 -9.738 -2.524 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.310 -9.804 -3.470 1.00 0.00 N ATOM 0 H ASN A 37 3.690 -7.323 -5.237 1.00 0.00 H new ATOM 0 HA ASN A 37 1.378 -8.954 -5.708 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.536 -7.382 -3.490 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.794 -7.215 -3.590 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.106 -10.710 -3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.381 -9.354 -4.070 1.00 0.00 H new ATOM 451 N SER A 38 0.084 -7.154 -7.077 1.00 0.00 N ATOM 452 CA SER A 38 -0.759 -6.161 -7.742 1.00 0.00 C ATOM 453 C SER A 38 -1.719 -5.462 -6.752 1.00 0.00 C ATOM 454 O SER A 38 -2.055 -4.295 -6.960 1.00 0.00 O ATOM 455 CB SER A 38 -1.485 -6.839 -8.909 1.00 0.00 C ATOM 456 OG SER A 38 -1.948 -5.895 -9.854 1.00 0.00 O ATOM 0 H SER A 38 0.045 -8.079 -7.505 1.00 0.00 H new ATOM 0 HA SER A 38 -0.138 -5.359 -8.142 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.811 -7.543 -9.397 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.327 -7.416 -8.528 1.00 0.00 H new ATOM 0 HG SER A 38 -2.405 -6.361 -10.585 1.00 0.00 H new ATOM 462 N ASP A 39 -2.091 -6.126 -5.646 1.00 0.00 N ATOM 463 CA ASP A 39 -2.919 -5.592 -4.562 1.00 0.00 C ATOM 464 C ASP A 39 -2.287 -4.352 -3.933 1.00 0.00 C ATOM 465 O ASP A 39 -3.000 -3.391 -3.661 1.00 0.00 O ATOM 466 CB ASP A 39 -3.149 -6.668 -3.485 1.00 0.00 C ATOM 467 CG ASP A 39 -4.105 -6.215 -2.362 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.307 -5.978 -2.638 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.718 -6.283 -1.172 1.00 0.00 O ATOM 0 H ASP A 39 -1.808 -7.092 -5.479 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.878 -5.301 -4.991 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.553 -7.564 -3.957 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.190 -6.944 -3.047 1.00 0.00 H new ATOM 474 N CYS A 40 -0.960 -4.334 -3.762 1.00 0.00 N ATOM 475 CA CYS A 40 -0.203 -3.245 -3.143 1.00 0.00 C ATOM 476 C CYS A 40 0.662 -2.487 -4.148 1.00 0.00 C ATOM 477 O CYS A 40 1.134 -1.402 -3.831 1.00 0.00 O ATOM 478 CB CYS A 40 0.622 -3.776 -1.953 1.00 0.00 C ATOM 479 SG CYS A 40 -0.329 -3.641 -0.406 1.00 0.00 S ATOM 0 H CYS A 40 -0.365 -5.106 -4.062 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.920 -2.518 -2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.896 -4.816 -2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.551 -3.212 -1.866 1.00 0.00 H new ATOM 484 N THR A 41 0.851 -3.002 -5.360 1.00 0.00 N ATOM 485 CA THR A 41 1.704 -2.428 -6.382 1.00 0.00 C ATOM 486 C THR A 41 1.331 -0.975 -6.665 1.00 0.00 C ATOM 487 O THR A 41 2.230 -0.137 -6.713 1.00 0.00 O ATOM 488 CB THR A 41 1.570 -3.310 -7.623 1.00 0.00 C ATOM 489 OG1 THR A 41 2.212 -4.541 -7.395 1.00 0.00 O ATOM 490 CG2 THR A 41 2.162 -2.759 -8.909 1.00 0.00 C ATOM 0 H THR A 41 0.395 -3.863 -5.663 1.00 0.00 H new ATOM 0 HA THR A 41 2.743 -2.404 -6.052 1.00 0.00 H new ATOM 0 HB THR A 41 0.493 -3.385 -7.770 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.053 -4.569 -7.897 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.005 -3.473 -9.717 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.676 -1.816 -9.159 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.231 -2.592 -8.775 1.00 0.00 H new ATOM 498 N ALA A 42 0.041 -0.672 -6.863 1.00 0.00 N ATOM 499 CA ALA A 42 -0.388 0.661 -7.251 1.00 0.00 C ATOM 500 C ALA A 42 -0.119 1.653 -6.126 1.00 0.00 C ATOM 501 O ALA A 42 0.477 2.697 -6.372 1.00 0.00 O ATOM 502 CB ALA A 42 -1.867 0.658 -7.640 1.00 0.00 C ATOM 0 H ALA A 42 -0.721 -1.342 -6.758 1.00 0.00 H new ATOM 0 HA ALA A 42 0.187 0.973 -8.123 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.170 1.665 -7.927 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.021 -0.021 -8.479 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.466 0.328 -6.791 1.00 0.00 H new ATOM 508 N PHE A 43 -0.518 1.307 -4.898 1.00 0.00 N ATOM 509 CA PHE A 43 -0.189 2.059 -3.694 1.00 0.00 C ATOM 510 C PHE A 43 1.309 2.339 -3.696 1.00 0.00 C ATOM 511 O PHE A 43 1.728 3.490 -3.731 1.00 0.00 O ATOM 512 CB PHE A 43 -0.667 1.269 -2.464 1.00 0.00 C ATOM 513 CG PHE A 43 -0.223 1.785 -1.107 1.00 0.00 C ATOM 514 CD1 PHE A 43 1.059 1.451 -0.650 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.073 2.530 -0.270 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.533 1.930 0.575 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.622 2.952 0.994 1.00 0.00 C ATOM 518 CZ PHE A 43 0.689 2.676 1.408 1.00 0.00 C ATOM 0 H PHE A 43 -1.088 0.481 -4.715 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.697 3.023 -3.662 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.757 1.244 -2.478 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.323 0.240 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.690 0.814 -1.253 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.072 2.778 -0.598 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.549 1.725 0.879 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.289 3.492 1.649 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.045 3.036 2.362 1.00 0.00 H new ATOM 528 N LEU A 44 2.134 1.296 -3.729 1.00 0.00 N ATOM 529 CA LEU A 44 3.567 1.465 -3.590 1.00 0.00 C ATOM 530 C LEU A 44 4.211 2.247 -4.737 1.00 0.00 C ATOM 531 O LEU A 44 5.226 2.908 -4.524 1.00 0.00 O ATOM 532 CB LEU A 44 4.222 0.097 -3.455 1.00 0.00 C ATOM 533 CG LEU A 44 3.832 -0.734 -2.228 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.511 -2.099 -2.371 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.210 -0.017 -0.935 1.00 0.00 C ATOM 0 H LEU A 44 1.831 0.330 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 44 3.730 2.062 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.987 -0.483 -4.348 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.303 0.237 -3.442 1.00 0.00 H new ATOM 0 HG LEU A 44 2.752 -0.872 -2.175 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.258 -2.723 -1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.168 -2.582 -3.286 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.592 -1.965 -2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.921 -0.630 -0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.287 0.151 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.692 0.941 -0.885 1.00 0.00 H new ATOM 547 N SER A 45 3.627 2.209 -5.929 1.00 0.00 N ATOM 548 CA SER A 45 3.962 3.096 -7.033 1.00 0.00 C ATOM 549 C SER A 45 3.824 4.552 -6.559 1.00 0.00 C ATOM 550 O SER A 45 4.826 5.272 -6.476 1.00 0.00 O ATOM 551 CB SER A 45 3.099 2.715 -8.245 1.00 0.00 C ATOM 552 OG SER A 45 3.609 3.241 -9.448 1.00 0.00 O ATOM 0 H SER A 45 2.889 1.543 -6.159 1.00 0.00 H new ATOM 0 HA SER A 45 4.997 2.991 -7.359 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.041 1.629 -8.321 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.083 3.078 -8.094 1.00 0.00 H new ATOM 0 HG SER A 45 3.031 2.973 -10.193 1.00 0.00 H new ATOM 558 N GLN A 46 2.616 4.956 -6.144 1.00 0.00 N ATOM 559 CA GLN A 46 2.343 6.274 -5.598 1.00 0.00 C ATOM 560 C GLN A 46 3.225 6.626 -4.388 1.00 0.00 C ATOM 561 O GLN A 46 3.547 7.805 -4.236 1.00 0.00 O ATOM 562 CB GLN A 46 0.858 6.355 -5.211 1.00 0.00 C ATOM 563 CG GLN A 46 -0.112 6.644 -6.364 1.00 0.00 C ATOM 564 CD GLN A 46 -0.294 5.544 -7.410 1.00 0.00 C ATOM 565 OE1 GLN A 46 0.438 5.443 -8.390 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.337 4.736 -7.304 1.00 0.00 N ATOM 0 H GLN A 46 1.791 4.357 -6.183 1.00 0.00 H new ATOM 0 HA GLN A 46 2.582 7.004 -6.371 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.570 5.412 -4.745 1.00 0.00 H new ATOM 0 HB3 GLN A 46 0.739 7.133 -4.456 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -1.089 6.870 -5.936 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.228 7.545 -6.875 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -1.956 4.806 -6.496 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -1.522 4.044 -8.030 1.00 0.00 H new ATOM 575 N CYS A 47 3.595 5.672 -3.520 1.00 0.00 N ATOM 576 CA CYS A 47 4.277 5.989 -2.255 1.00 0.00 C ATOM 577 C CYS A 47 5.802 5.953 -2.338 1.00 0.00 C ATOM 578 O CYS A 47 6.440 6.793 -1.707 1.00 0.00 O ATOM 579 CB CYS A 47 3.805 5.107 -1.085 1.00 0.00 C ATOM 580 SG CYS A 47 2.031 4.771 -1.059 1.00 0.00 S ATOM 0 H CYS A 47 3.434 4.676 -3.670 1.00 0.00 H new ATOM 0 HA CYS A 47 3.987 7.021 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.340 4.158 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.083 5.591 -0.149 1.00 0.00 H new ATOM 585 N TYR A 48 6.383 4.983 -3.050 1.00 0.00 N ATOM 586 CA TYR A 48 7.827 4.754 -3.124 1.00 0.00 C ATOM 587 C TYR A 48 8.408 5.134 -4.478 1.00 0.00 C ATOM 588 O TYR A 48 9.573 5.525 -4.558 1.00 0.00 O ATOM 589 CB TYR A 48 8.176 3.303 -2.842 1.00 0.00 C ATOM 590 CG TYR A 48 8.112 2.970 -1.377 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.164 3.320 -0.509 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.020 2.237 -0.908 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.145 2.886 0.828 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.064 1.717 0.386 1.00 0.00 C ATOM 595 CZ TYR A 48 8.110 2.037 1.271 1.00 0.00 C ATOM 596 OH TYR A 48 8.078 1.546 2.535 1.00 0.00 O ATOM 0 H TYR A 48 5.846 4.317 -3.606 1.00 0.00 H new ATOM 0 HA TYR A 48 8.265 5.396 -2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.491 2.655 -3.389 1.00 0.00 H new ATOM 0 HB3 TYR A 48 9.179 3.095 -3.215 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.985 3.922 -0.870 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.156 2.075 -1.536 1.00 0.00 H new ATOM 0 HE1 TYR A 48 9.919 3.201 1.512 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.278 1.054 0.716 1.00 0.00 H new ATOM 0 HH TYR A 48 8.208 0.575 2.512 1.00 0.00 H new ATOM 606 N GLY A 49 7.639 4.950 -5.548 1.00 0.00 N ATOM 607 CA GLY A 49 8.120 4.981 -6.923 1.00 0.00 C ATOM 608 C GLY A 49 7.995 3.610 -7.588 1.00 0.00 C ATOM 609 O GLY A 49 8.252 3.495 -8.786 1.00 0.00 O ATOM 0 H GLY A 49 6.637 4.771 -5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.552 5.717 -7.492 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.162 5.301 -6.939 1.00 0.00 H new ATOM 613 N GLY A 50 7.560 2.585 -6.851 1.00 0.00 N ATOM 614 CA GLY A 50 7.109 1.335 -7.433 1.00 0.00 C ATOM 615 C GLY A 50 8.247 0.380 -7.768 1.00 0.00 C ATOM 616 O GLY A 50 8.205 -0.234 -8.836 1.00 0.00 O ATOM 0 H GLY A 50 7.514 2.606 -5.832 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.426 0.845 -6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.544 1.548 -8.340 1.00 0.00 H new ATOM 620 N CYS A 51 9.221 0.217 -6.864 1.00 0.00 N ATOM 621 CA CYS A 51 10.525 -0.399 -7.108 1.00 0.00 C ATOM 622 C CYS A 51 11.392 0.479 -7.997 1.00 0.00 C ATOM 623 O CYS A 51 10.886 1.201 -8.888 1.00 0.00 O ATOM 624 CB CYS A 51 10.462 -1.844 -7.629 1.00 0.00 C ATOM 625 SG CYS A 51 10.079 -3.090 -6.378 1.00 0.00 S ATOM 626 OXT CYS A 51 12.624 0.411 -7.803 1.00 0.00 O ATOM 0 H CYS A 51 9.113 0.527 -5.898 1.00 0.00 H new ATOM 0 HA CYS A 51 10.995 -0.475 -6.127 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.710 -1.898 -8.416 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.420 -2.092 -8.086 1.00 0.00 H new TER 631 CYS A 51