USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 HIS : no HD1:sc= -7.04! C(o=-12!,f=-7.9!) USER MOD Set 1.2: A 20 THR OG1 : rot -96:sc= 0.988 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -0.362 K(o=-12,f=-19!) USER MOD Set 1.4: A 38 TYR OH : rot -15:sc= -6.06! USER MOD Single : A 4 HIS : no HD1:sc= -0.0881 X(o=-0.088,f=-0.11) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 11 SER OG : rot -6:sc= 0.717 USER MOD Single : A 12 HIS : no HD1:sc= -0.0632 X(o=-0.063,f=-0.21) USER MOD Single : A 13 THR OG1 : rot 63:sc= 0.83 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.23) USER MOD Single : A 29 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.00685) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 0.746 12.151 5.339 1.00 0.00 N ATOM 45 CA HIS A 4 -0.373 12.583 4.519 1.00 0.00 C ATOM 46 C HIS A 4 -0.268 11.946 3.132 1.00 0.00 C ATOM 47 O HIS A 4 0.833 11.708 2.636 1.00 0.00 O ATOM 48 CB HIS A 4 -0.450 14.110 4.467 1.00 0.00 C ATOM 49 CG HIS A 4 -1.391 14.642 3.412 1.00 0.00 C ATOM 50 ND1 HIS A 4 -2.763 14.475 3.480 1.00 0.00 N ATOM 51 CD2 HIS A 4 -1.143 15.338 2.266 1.00 0.00 C ATOM 52 CE1 HIS A 4 -3.306 15.049 2.417 1.00 0.00 C ATOM 53 NE2 HIS A 4 -2.301 15.583 1.666 1.00 0.00 N ATOM 0 HA HIS A 4 -1.308 12.246 4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.766 14.481 5.442 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.548 14.508 4.283 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.170 15.639 1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.360 15.087 2.186 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.420 16.088 0.788 1.00 0.00 H new ATOM 61 N PHE A 5 -1.427 11.690 2.544 1.00 0.00 N ATOM 62 CA PHE A 5 -1.480 11.077 1.228 1.00 0.00 C ATOM 63 C PHE A 5 -2.676 11.596 0.428 1.00 0.00 C ATOM 64 O PHE A 5 -3.562 12.247 0.982 1.00 0.00 O ATOM 65 CB PHE A 5 -1.641 9.570 1.443 1.00 0.00 C ATOM 66 CG PHE A 5 -2.294 9.198 2.775 1.00 0.00 C ATOM 67 CD1 PHE A 5 -3.615 9.451 2.979 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.555 8.614 3.756 1.00 0.00 C ATOM 69 CE1 PHE A 5 -4.222 9.106 4.215 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.161 8.269 4.992 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.482 8.521 5.196 1.00 0.00 C ATOM 0 H PHE A 5 -2.337 11.896 2.955 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.574 11.315 0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.239 9.159 0.630 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.660 9.098 1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.202 9.915 2.200 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.506 8.413 3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.271 9.308 4.377 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.573 7.806 5.771 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.943 8.257 6.136 1.00 0.00 H new ATOM 81 N ASN A 6 -2.663 11.291 -0.861 1.00 0.00 N ATOM 82 CA ASN A 6 -3.726 11.736 -1.746 1.00 0.00 C ATOM 83 C ASN A 6 -3.963 10.676 -2.824 1.00 0.00 C ATOM 84 O ASN A 6 -5.082 10.193 -2.989 1.00 0.00 O ATOM 85 CB ASN A 6 -3.350 13.044 -2.444 1.00 0.00 C ATOM 86 CG ASN A 6 -4.486 13.530 -3.346 1.00 0.00 C ATOM 87 OD1 ASN A 6 -5.654 13.262 -3.117 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.080 14.257 -4.384 1.00 0.00 N ATOM 0 H ASN A 6 -1.933 10.741 -1.314 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.622 11.893 -1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.122 13.806 -1.698 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.447 12.898 -3.037 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.762 14.627 -5.046 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.086 14.445 -4.518 1.00 0.00 H new ATOM 95 N ASP A 7 -2.891 10.346 -3.530 1.00 0.00 N ATOM 96 CA ASP A 7 -2.962 9.333 -4.569 1.00 0.00 C ATOM 97 C ASP A 7 -3.030 7.948 -3.921 1.00 0.00 C ATOM 98 O ASP A 7 -3.294 7.830 -2.725 1.00 0.00 O ATOM 99 CB ASP A 7 -1.724 9.375 -5.465 1.00 0.00 C ATOM 100 CG ASP A 7 -1.192 10.777 -5.767 1.00 0.00 C ATOM 101 OD1 ASP A 7 -2.087 11.635 -6.124 1.00 0.00 O ATOM 102 OD2 ASP A 7 0.017 11.037 -5.667 1.00 0.00 O ATOM 0 H ASP A 7 -1.969 10.762 -3.403 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.849 9.529 -5.171 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.931 8.796 -4.991 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.959 8.881 -6.408 1.00 0.00 H new ATOM 107 N CYS A 8 -2.787 6.934 -4.739 1.00 0.00 N ATOM 108 CA CYS A 8 -2.909 5.559 -4.284 1.00 0.00 C ATOM 109 C CYS A 8 -2.554 4.635 -5.450 1.00 0.00 C ATOM 110 O CYS A 8 -1.625 3.834 -5.353 1.00 0.00 O ATOM 111 CB CYS A 8 -4.304 5.269 -3.729 1.00 0.00 C ATOM 112 SG CYS A 8 -5.024 3.671 -4.260 1.00 0.00 S ATOM 0 H CYS A 8 -2.506 7.037 -5.714 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.219 5.383 -3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.258 5.287 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.975 6.073 -4.033 1.00 0.00 H new ATOM 117 N PRO A 9 -3.284 4.726 -6.571 1.00 0.00 N ATOM 118 CA PRO A 9 -3.022 3.850 -7.716 1.00 0.00 C ATOM 119 C PRO A 9 -1.695 4.159 -8.387 1.00 0.00 C ATOM 120 O PRO A 9 -1.412 5.311 -8.711 1.00 0.00 O ATOM 121 CB PRO A 9 -4.206 4.112 -8.649 1.00 0.00 C ATOM 122 CG PRO A 9 -4.619 5.517 -8.317 1.00 0.00 C ATOM 123 CD PRO A 9 -4.397 5.656 -6.838 1.00 0.00 C ATOM 0 HA PRO A 9 -2.937 2.803 -7.425 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.919 4.016 -9.696 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.017 3.405 -8.475 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.027 6.243 -8.874 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.663 5.692 -8.576 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.140 6.679 -6.565 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.289 5.389 -6.271 1.00 0.00 H new ATOM 131 N ASP A 10 -0.909 3.110 -8.582 1.00 0.00 N ATOM 132 CA ASP A 10 0.416 3.265 -9.160 1.00 0.00 C ATOM 133 C ASP A 10 0.502 2.451 -10.452 1.00 0.00 C ATOM 134 O ASP A 10 1.594 2.204 -10.963 1.00 0.00 O ATOM 135 CB ASP A 10 1.496 2.752 -8.205 1.00 0.00 C ATOM 136 CG ASP A 10 1.309 3.153 -6.740 1.00 0.00 C ATOM 137 OD1 ASP A 10 1.256 4.424 -6.526 1.00 0.00 O ATOM 138 OD2 ASP A 10 1.217 2.295 -5.850 1.00 0.00 O ATOM 0 H ASP A 10 -1.164 2.150 -8.350 1.00 0.00 H new ATOM 0 HA ASP A 10 0.579 4.325 -9.353 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.527 1.664 -8.267 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.464 3.119 -8.545 1.00 0.00 H new ATOM 143 N SER A 11 -0.664 2.056 -10.943 1.00 0.00 N ATOM 144 CA SER A 11 -0.732 1.259 -12.157 1.00 0.00 C ATOM 145 C SER A 11 0.215 0.062 -12.052 1.00 0.00 C ATOM 146 O SER A 11 1.143 -0.071 -12.848 1.00 0.00 O ATOM 147 CB SER A 11 -0.391 2.100 -13.388 1.00 0.00 C ATOM 148 OG SER A 11 0.990 2.446 -13.432 1.00 0.00 O ATOM 0 H SER A 11 -1.568 2.273 -10.523 1.00 0.00 H new ATOM 0 HA SER A 11 -1.754 0.896 -12.271 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.655 1.547 -14.289 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.993 3.009 -13.384 1.00 0.00 H new ATOM 0 HG SER A 11 1.426 2.158 -12.603 1.00 0.00 H new ATOM 154 N HIS A 12 -0.051 -0.777 -11.062 1.00 0.00 N ATOM 155 CA HIS A 12 0.760 -1.963 -10.849 1.00 0.00 C ATOM 156 C HIS A 12 2.178 -1.551 -10.446 1.00 0.00 C ATOM 157 O HIS A 12 3.070 -1.482 -11.290 1.00 0.00 O ATOM 158 CB HIS A 12 0.734 -2.869 -12.081 1.00 0.00 C ATOM 159 CG HIS A 12 -0.636 -3.025 -12.699 1.00 0.00 C ATOM 160 ND1 HIS A 12 -1.005 -2.391 -13.872 1.00 0.00 N ATOM 161 CD2 HIS A 12 -1.718 -3.749 -12.295 1.00 0.00 C ATOM 162 CE1 HIS A 12 -2.256 -2.726 -14.152 1.00 0.00 C ATOM 163 NE2 HIS A 12 -2.697 -3.567 -13.173 1.00 0.00 N ATOM 0 H HIS A 12 -0.817 -0.659 -10.399 1.00 0.00 H new ATOM 0 HA HIS A 12 0.343 -2.549 -10.030 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.416 -2.466 -12.830 1.00 0.00 H new ATOM 0 HB3 HIS A 12 1.111 -3.854 -11.804 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.770 -4.366 -11.410 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.827 -2.392 -15.006 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.625 -3.987 -13.124 1.00 0.00 H new ATOM 171 N THR A 13 2.340 -1.286 -9.158 1.00 0.00 N ATOM 172 CA THR A 13 3.633 -0.882 -8.634 1.00 0.00 C ATOM 173 C THR A 13 3.573 -0.743 -7.112 1.00 0.00 C ATOM 174 O THR A 13 2.868 0.121 -6.592 1.00 0.00 O ATOM 175 CB THR A 13 4.050 0.406 -9.346 1.00 0.00 C ATOM 176 OG1 THR A 13 5.083 -0.006 -10.236 1.00 0.00 O ATOM 177 CG2 THR A 13 4.741 1.397 -8.407 1.00 0.00 C ATOM 0 H THR A 13 1.597 -1.343 -8.462 1.00 0.00 H new ATOM 0 HA THR A 13 4.392 -1.639 -8.829 1.00 0.00 H new ATOM 0 HB THR A 13 3.171 0.876 -9.788 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.718 -0.635 -10.893 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.016 2.293 -8.963 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.062 1.666 -7.598 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.638 0.939 -7.990 1.00 0.00 H new ATOM 185 N GLN A 14 4.319 -1.607 -6.440 1.00 0.00 N ATOM 186 CA GLN A 14 4.338 -1.610 -4.987 1.00 0.00 C ATOM 187 C GLN A 14 2.931 -1.359 -4.439 1.00 0.00 C ATOM 188 O GLN A 14 2.741 -0.501 -3.578 1.00 0.00 O ATOM 189 CB GLN A 14 5.328 -0.576 -4.449 1.00 0.00 C ATOM 190 CG GLN A 14 6.755 -0.900 -4.896 1.00 0.00 C ATOM 191 CD GLN A 14 7.754 0.095 -4.301 1.00 0.00 C ATOM 192 OE1 GLN A 14 8.445 -0.181 -3.334 1.00 0.00 O ATOM 193 NE2 GLN A 14 7.793 1.265 -4.932 1.00 0.00 N ATOM 0 H GLN A 14 4.915 -2.311 -6.875 1.00 0.00 H new ATOM 0 HA GLN A 14 4.670 -2.592 -4.649 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.049 0.417 -4.801 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.280 -0.553 -3.360 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.016 -1.912 -4.587 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.814 -0.874 -5.984 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.187 1.431 -5.736 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.428 1.996 -4.612 1.00 0.00 H new ATOM 202 N PHE A 15 1.983 -2.125 -4.960 1.00 0.00 N ATOM 203 CA PHE A 15 0.584 -1.912 -4.627 1.00 0.00 C ATOM 204 C PHE A 15 -0.013 -3.150 -3.957 1.00 0.00 C ATOM 205 O PHE A 15 0.648 -4.183 -3.850 1.00 0.00 O ATOM 206 CB PHE A 15 -0.154 -1.653 -5.942 1.00 0.00 C ATOM 207 CG PHE A 15 -1.498 -0.941 -5.772 1.00 0.00 C ATOM 208 CD1 PHE A 15 -1.550 0.279 -5.171 1.00 0.00 C ATOM 209 CD2 PHE A 15 -2.640 -1.528 -6.219 1.00 0.00 C ATOM 210 CE1 PHE A 15 -2.797 0.938 -5.013 1.00 0.00 C ATOM 211 CE2 PHE A 15 -3.886 -0.868 -6.061 1.00 0.00 C ATOM 212 CZ PHE A 15 -3.939 0.351 -5.461 1.00 0.00 C ATOM 0 H PHE A 15 2.156 -2.893 -5.609 1.00 0.00 H new ATOM 0 HA PHE A 15 0.489 -1.075 -3.935 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.483 -1.054 -6.592 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.320 -2.605 -6.447 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.643 0.745 -4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.599 -2.497 -6.694 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.839 1.906 -4.537 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.793 -1.334 -6.417 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.888 0.853 -5.340 1.00 0.00 H new ATOM 222 N CYS A 16 -1.257 -3.007 -3.522 1.00 0.00 N ATOM 223 CA CYS A 16 -1.941 -4.092 -2.841 1.00 0.00 C ATOM 224 C CYS A 16 -3.080 -4.581 -3.740 1.00 0.00 C ATOM 225 O CYS A 16 -3.450 -3.906 -4.699 1.00 0.00 O ATOM 226 CB CYS A 16 -2.447 -3.666 -1.462 1.00 0.00 C ATOM 227 SG CYS A 16 -3.198 -1.998 -1.402 1.00 0.00 S ATOM 0 H CYS A 16 -1.808 -2.156 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.242 -4.909 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.183 -4.393 -1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.615 -3.700 -0.759 1.00 0.00 H new ATOM 232 N PHE A 17 -3.601 -5.750 -3.397 1.00 0.00 N ATOM 233 CA PHE A 17 -4.724 -6.311 -4.128 1.00 0.00 C ATOM 234 C PHE A 17 -6.019 -6.189 -3.321 1.00 0.00 C ATOM 235 O PHE A 17 -7.112 -6.246 -3.882 1.00 0.00 O ATOM 236 CB PHE A 17 -4.417 -7.792 -4.354 1.00 0.00 C ATOM 237 CG PHE A 17 -3.530 -8.065 -5.571 1.00 0.00 C ATOM 238 CD1 PHE A 17 -2.273 -7.550 -5.625 1.00 0.00 C ATOM 239 CD2 PHE A 17 -4.000 -8.822 -6.598 1.00 0.00 C ATOM 240 CE1 PHE A 17 -1.449 -7.803 -6.754 1.00 0.00 C ATOM 241 CE2 PHE A 17 -3.178 -9.074 -7.728 1.00 0.00 C ATOM 242 CZ PHE A 17 -1.920 -8.559 -7.782 1.00 0.00 C ATOM 0 H PHE A 17 -3.266 -6.324 -2.623 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.860 -5.776 -5.068 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.929 -8.191 -3.465 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.356 -8.333 -4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.901 -6.948 -4.809 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.998 -9.232 -6.554 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.450 -7.396 -6.796 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.551 -9.674 -8.544 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.295 -8.751 -8.642 1.00 0.00 H new ATOM 252 N HIS A 18 -5.852 -6.023 -2.016 1.00 0.00 N ATOM 253 CA HIS A 18 -6.993 -5.856 -1.132 1.00 0.00 C ATOM 254 C HIS A 18 -6.515 -5.365 0.235 1.00 0.00 C ATOM 255 O HIS A 18 -6.575 -6.100 1.220 1.00 0.00 O ATOM 256 CB HIS A 18 -7.806 -7.150 -1.046 1.00 0.00 C ATOM 257 CG HIS A 18 -8.179 -7.548 0.362 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.996 -6.775 1.169 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.839 -8.645 1.098 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.134 -7.388 2.334 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.415 -8.546 2.289 1.00 0.00 N ATOM 0 H HIS A 18 -4.945 -6.001 -1.551 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.664 -5.099 -1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.717 -7.035 -1.633 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.233 -7.958 -1.501 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.208 -9.457 0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.714 -7.033 3.173 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -8.334 -9.224 3.046 1.00 0.00 H new ATOM 269 N GLY A 19 -6.049 -4.124 0.253 1.00 0.00 N ATOM 270 CA GLY A 19 -5.703 -3.473 1.504 1.00 0.00 C ATOM 271 C GLY A 19 -6.256 -2.048 1.552 1.00 0.00 C ATOM 272 O GLY A 19 -7.332 -1.778 1.022 1.00 0.00 O ATOM 0 H GLY A 19 -5.903 -3.553 -0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.100 -4.049 2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.619 -3.450 1.619 1.00 0.00 H new ATOM 276 N THR A 20 -5.495 -1.172 2.194 1.00 0.00 N ATOM 277 CA THR A 20 -5.858 0.233 2.252 1.00 0.00 C ATOM 278 C THR A 20 -4.758 1.095 1.631 1.00 0.00 C ATOM 279 O THR A 20 -3.777 1.428 2.294 1.00 0.00 O ATOM 280 CB THR A 20 -6.154 0.585 3.712 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.928 -0.634 4.415 1.00 0.00 O ATOM 282 CG2 THR A 20 -7.634 0.885 3.954 1.00 0.00 C ATOM 0 H THR A 20 -4.629 -1.409 2.678 1.00 0.00 H new ATOM 0 HA THR A 20 -6.754 0.434 1.665 1.00 0.00 H new ATOM 0 HB THR A 20 -5.556 1.448 4.005 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.778 -1.107 4.532 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.789 1.129 5.005 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.940 1.730 3.337 1.00 0.00 H new ATOM 0 HG23 THR A 20 -8.230 0.011 3.693 1.00 0.00 H new ATOM 290 N CYS A 21 -4.957 1.430 0.365 1.00 0.00 N ATOM 291 CA CYS A 21 -3.920 2.094 -0.405 1.00 0.00 C ATOM 292 C CYS A 21 -3.856 3.558 0.037 1.00 0.00 C ATOM 293 O CYS A 21 -4.883 4.228 0.128 1.00 0.00 O ATOM 294 CB CYS A 21 -4.162 1.964 -1.910 1.00 0.00 C ATOM 295 SG CYS A 21 -5.658 2.820 -2.525 1.00 0.00 S ATOM 0 H CYS A 21 -5.822 1.254 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.960 1.615 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.293 2.356 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.237 0.906 -2.161 1.00 0.00 H new ATOM 300 N ARG A 22 -2.638 4.011 0.301 1.00 0.00 N ATOM 301 CA ARG A 22 -2.413 5.409 0.621 1.00 0.00 C ATOM 302 C ARG A 22 -1.008 5.834 0.187 1.00 0.00 C ATOM 303 O ARG A 22 -0.021 5.466 0.821 1.00 0.00 O ATOM 304 CB ARG A 22 -2.575 5.665 2.121 1.00 0.00 C ATOM 305 CG ARG A 22 -2.992 4.388 2.851 1.00 0.00 C ATOM 306 CD ARG A 22 -2.991 4.599 4.368 1.00 0.00 C ATOM 307 NE ARG A 22 -3.700 3.483 5.034 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.373 3.604 6.199 1.00 0.00 C ATOM 309 NH1 ARG A 22 -4.386 4.771 6.813 1.00 0.00 N ATOM 310 NH2 ARG A 22 -5.023 2.544 6.726 1.00 0.00 N ATOM 0 H ARG A 22 -1.797 3.433 0.299 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.157 5.996 0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.637 6.035 2.534 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.323 6.442 2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.986 4.085 2.523 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.310 3.578 2.592 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.966 4.660 4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.474 5.545 4.612 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.679 2.567 4.586 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.892 5.566 6.407 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.890 4.878 7.693 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.008 1.645 6.244 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.529 2.642 7.606 1.00 0.00 H new ATOM 320 N PHE A 23 -0.964 6.602 -0.892 1.00 0.00 N ATOM 321 CA PHE A 23 0.304 7.068 -1.428 1.00 0.00 C ATOM 322 C PHE A 23 0.842 8.248 -0.615 1.00 0.00 C ATOM 323 O PHE A 23 0.359 9.371 -0.749 1.00 0.00 O ATOM 324 CB PHE A 23 0.040 7.530 -2.862 1.00 0.00 C ATOM 325 CG PHE A 23 1.297 7.971 -3.615 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.149 7.037 -4.119 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.563 9.294 -3.780 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.317 7.446 -4.817 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.730 9.702 -4.478 1.00 0.00 C ATOM 330 CZ PHE A 23 3.583 8.770 -4.983 1.00 0.00 C ATOM 0 H PHE A 23 -1.786 6.913 -1.410 1.00 0.00 H new ATOM 0 HA PHE A 23 1.042 6.267 -1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.435 6.718 -3.413 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.668 8.358 -2.841 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.937 5.986 -3.989 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.886 10.035 -3.380 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.994 6.705 -5.216 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.941 10.753 -4.608 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.470 9.081 -5.515 1.00 0.00 H new ATOM 340 N LEU A 24 1.835 7.951 0.210 1.00 0.00 N ATOM 341 CA LEU A 24 2.481 8.983 1.004 1.00 0.00 C ATOM 342 C LEU A 24 3.050 10.057 0.073 1.00 0.00 C ATOM 343 O LEU A 24 4.029 9.817 -0.631 1.00 0.00 O ATOM 344 CB LEU A 24 3.523 8.366 1.939 1.00 0.00 C ATOM 345 CG LEU A 24 3.571 8.936 3.359 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.934 10.422 3.341 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.257 8.675 4.098 1.00 0.00 C ATOM 0 H LEU A 24 2.208 7.011 0.346 1.00 0.00 H new ATOM 0 HA LEU A 24 1.755 9.474 1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.334 7.295 2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.507 8.489 1.486 1.00 0.00 H new ATOM 0 HG LEU A 24 4.358 8.420 3.909 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.961 10.802 4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.913 10.552 2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.187 10.972 2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.317 9.090 5.104 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.436 9.148 3.559 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.080 7.601 4.158 1.00 0.00 H new ATOM 359 N VAL A 25 2.410 11.216 0.099 1.00 0.00 N ATOM 360 CA VAL A 25 2.739 12.274 -0.841 1.00 0.00 C ATOM 361 C VAL A 25 4.016 12.980 -0.380 1.00 0.00 C ATOM 362 O VAL A 25 4.793 13.464 -1.202 1.00 0.00 O ATOM 363 CB VAL A 25 1.551 13.226 -0.995 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.997 14.568 -1.581 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.449 12.594 -1.847 1.00 0.00 C ATOM 0 H VAL A 25 1.665 11.446 0.756 1.00 0.00 H new ATOM 0 HA VAL A 25 2.935 11.859 -1.830 1.00 0.00 H new ATOM 0 HB VAL A 25 1.140 13.414 -0.003 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.134 15.226 -1.680 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.730 15.028 -0.919 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.445 14.406 -2.562 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.383 13.291 -1.941 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.842 12.363 -2.837 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.102 11.677 -1.371 1.00 0.00 H new ATOM 375 N GLN A 26 4.193 13.017 0.932 1.00 0.00 N ATOM 376 CA GLN A 26 5.297 13.759 1.517 1.00 0.00 C ATOM 377 C GLN A 26 6.632 13.227 0.994 1.00 0.00 C ATOM 378 O GLN A 26 7.576 13.990 0.801 1.00 0.00 O ATOM 379 CB GLN A 26 5.245 13.702 3.046 1.00 0.00 C ATOM 380 CG GLN A 26 4.014 14.437 3.581 1.00 0.00 C ATOM 381 CD GLN A 26 4.072 14.567 5.104 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.427 13.839 5.840 1.00 0.00 O ATOM 383 NE2 GLN A 26 4.879 15.533 5.534 1.00 0.00 N ATOM 0 H GLN A 26 3.591 12.545 1.607 1.00 0.00 H new ATOM 0 HA GLN A 26 5.205 14.804 1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.224 12.663 3.374 1.00 0.00 H new ATOM 0 HB3 GLN A 26 6.149 14.149 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.953 15.427 3.130 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.111 13.899 3.292 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.390 16.107 4.863 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.986 15.700 6.534 1.00 0.00 H new ATOM 392 N GLU A 27 6.667 11.920 0.778 1.00 0.00 N ATOM 393 CA GLU A 27 7.875 11.273 0.292 1.00 0.00 C ATOM 394 C GLU A 27 7.583 10.505 -0.999 1.00 0.00 C ATOM 395 O GLU A 27 8.413 9.726 -1.463 1.00 0.00 O ATOM 396 CB GLU A 27 8.470 10.351 1.357 1.00 0.00 C ATOM 397 CG GLU A 27 8.990 11.155 2.550 1.00 0.00 C ATOM 398 CD GLU A 27 7.909 11.306 3.623 1.00 0.00 C ATOM 399 OE1 GLU A 27 7.129 10.370 3.852 1.00 0.00 O ATOM 400 OE2 GLU A 27 7.897 12.444 4.229 1.00 0.00 O ATOM 0 H GLU A 27 5.878 11.291 0.931 1.00 0.00 H new ATOM 0 HA GLU A 27 8.614 12.044 0.073 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.713 9.642 1.694 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.283 9.768 0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.862 10.659 2.975 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.315 12.140 2.215 1.00 0.00 H new ATOM 407 N ASP A 28 6.398 10.751 -1.540 1.00 0.00 N ATOM 408 CA ASP A 28 5.981 10.080 -2.760 1.00 0.00 C ATOM 409 C ASP A 28 6.375 8.604 -2.686 1.00 0.00 C ATOM 410 O ASP A 28 7.114 8.112 -3.538 1.00 0.00 O ATOM 411 CB ASP A 28 6.663 10.691 -3.986 1.00 0.00 C ATOM 412 CG ASP A 28 8.179 10.855 -3.868 1.00 0.00 C ATOM 413 OD1 ASP A 28 8.568 11.951 -3.310 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.950 9.979 -4.287 1.00 0.00 O ATOM 0 H ASP A 28 5.715 11.404 -1.157 1.00 0.00 H new ATOM 0 HA ASP A 28 4.901 10.194 -2.854 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.447 10.066 -4.852 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.221 11.668 -4.180 1.00 0.00 H new ATOM 419 N LYS A 29 5.866 7.939 -1.660 1.00 0.00 N ATOM 420 CA LYS A 29 6.094 6.512 -1.506 1.00 0.00 C ATOM 421 C LYS A 29 4.748 5.794 -1.385 1.00 0.00 C ATOM 422 O LYS A 29 3.920 6.157 -0.550 1.00 0.00 O ATOM 423 CB LYS A 29 7.041 6.244 -0.334 1.00 0.00 C ATOM 424 CG LYS A 29 8.336 7.046 -0.482 1.00 0.00 C ATOM 425 CD LYS A 29 9.534 6.253 0.042 1.00 0.00 C ATOM 426 CE LYS A 29 10.035 5.260 -1.008 1.00 0.00 C ATOM 427 NZ LYS A 29 10.866 5.950 -2.020 1.00 0.00 N ATOM 0 H LYS A 29 5.296 8.362 -0.927 1.00 0.00 H new ATOM 0 HA LYS A 29 6.592 6.109 -2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.550 6.508 0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.272 5.180 -0.284 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.493 7.299 -1.530 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.250 7.986 0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.338 6.938 0.313 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.252 5.718 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.617 4.474 -0.526 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.187 4.777 -1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.766 5.470 -2.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.554 6.938 -2.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.863 5.928 -1.724 1.00 0.00 H new ATOM 440 N PRO A 30 4.505 4.769 -2.213 1.00 0.00 N ATOM 441 CA PRO A 30 3.287 3.966 -2.081 1.00 0.00 C ATOM 442 C PRO A 30 3.283 3.126 -0.814 1.00 0.00 C ATOM 443 O PRO A 30 4.154 2.278 -0.625 1.00 0.00 O ATOM 444 CB PRO A 30 3.290 3.094 -3.338 1.00 0.00 C ATOM 445 CG PRO A 30 4.747 2.970 -3.683 1.00 0.00 C ATOM 446 CD PRO A 30 5.353 4.296 -3.322 1.00 0.00 C ATOM 0 HA PRO A 30 2.393 4.584 -1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 30 2.839 2.120 -3.150 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.725 3.556 -4.147 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.216 2.159 -3.126 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.883 2.750 -4.742 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.394 4.192 -3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.336 4.988 -4.164 1.00 0.00 H new ATOM 454 N ALA A 31 2.294 3.387 0.027 1.00 0.00 N ATOM 455 CA ALA A 31 2.171 2.667 1.284 1.00 0.00 C ATOM 456 C ALA A 31 0.730 2.181 1.448 1.00 0.00 C ATOM 457 O ALA A 31 -0.193 2.987 1.560 1.00 0.00 O ATOM 458 CB ALA A 31 2.617 3.569 2.436 1.00 0.00 C ATOM 0 H ALA A 31 1.570 4.087 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 31 2.818 1.790 1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.524 3.029 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.656 3.863 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.989 4.459 2.465 1.00 0.00 H new ATOM 464 N CYS A 32 0.581 0.864 1.458 1.00 0.00 N ATOM 465 CA CYS A 32 -0.734 0.261 1.598 1.00 0.00 C ATOM 466 C CYS A 32 -0.754 -0.547 2.897 1.00 0.00 C ATOM 467 O CYS A 32 0.248 -1.156 3.270 1.00 0.00 O ATOM 468 CB CYS A 32 -1.095 -0.598 0.385 1.00 0.00 C ATOM 469 SG CYS A 32 -2.753 -1.370 0.457 1.00 0.00 S ATOM 0 H CYS A 32 1.349 0.198 1.371 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.493 1.042 1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.036 0.020 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.348 -1.384 0.279 1.00 0.00 H new ATOM 474 N VAL A 33 -1.906 -0.529 3.551 1.00 0.00 N ATOM 475 CA VAL A 33 -2.082 -1.280 4.782 1.00 0.00 C ATOM 476 C VAL A 33 -2.775 -2.608 4.471 1.00 0.00 C ATOM 477 O VAL A 33 -3.614 -2.678 3.573 1.00 0.00 O ATOM 478 CB VAL A 33 -2.839 -0.435 5.807 1.00 0.00 C ATOM 479 CG1 VAL A 33 -3.319 -1.294 6.979 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.981 0.733 6.297 1.00 0.00 C ATOM 0 H VAL A 33 -2.728 -0.005 3.251 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.115 -1.516 5.227 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.718 -0.020 5.315 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.854 -0.668 7.693 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.985 -2.074 6.610 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.460 -1.752 7.470 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.544 1.317 7.025 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.074 0.348 6.764 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.713 1.367 5.452 1.00 0.00 H new ATOM 490 N CYS A 34 -2.401 -3.627 5.230 1.00 0.00 N ATOM 491 CA CYS A 34 -2.924 -4.962 5.000 1.00 0.00 C ATOM 492 C CYS A 34 -4.224 -5.112 5.792 1.00 0.00 C ATOM 493 O CYS A 34 -4.427 -4.429 6.794 1.00 0.00 O ATOM 494 CB CYS A 34 -1.903 -6.041 5.369 1.00 0.00 C ATOM 495 SG CYS A 34 -1.408 -7.135 3.988 1.00 0.00 S ATOM 0 H CYS A 34 -1.742 -3.555 6.005 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.129 -5.097 3.938 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.012 -5.557 5.767 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.317 -6.654 6.169 1.00 0.00 H new ATOM 500 N HIS A 35 -5.071 -6.011 5.313 1.00 0.00 N ATOM 501 CA HIS A 35 -6.372 -6.216 5.927 1.00 0.00 C ATOM 502 C HIS A 35 -6.389 -7.559 6.660 1.00 0.00 C ATOM 503 O HIS A 35 -6.388 -7.599 7.889 1.00 0.00 O ATOM 504 CB HIS A 35 -7.488 -6.094 4.888 1.00 0.00 C ATOM 505 CG HIS A 35 -7.774 -4.675 4.456 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.793 -4.349 3.579 1.00 0.00 N ATOM 507 CD2 HIS A 35 -7.164 -3.502 4.792 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.787 -3.035 3.402 1.00 0.00 C ATOM 509 NE2 HIS A 35 -7.776 -2.513 4.154 1.00 0.00 N ATOM 0 H HIS A 35 -4.882 -6.606 4.506 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.556 -5.436 6.666 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.219 -6.683 4.011 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.400 -6.529 5.297 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.439 -5.007 3.143 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.325 -3.396 5.464 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.464 -2.476 2.773 1.00 0.00 H new ATOM 517 N SER A 36 -6.404 -8.625 5.874 1.00 0.00 N ATOM 518 CA SER A 36 -6.426 -9.966 6.433 1.00 0.00 C ATOM 519 C SER A 36 -6.126 -10.994 5.339 1.00 0.00 C ATOM 520 O SER A 36 -6.365 -10.738 4.160 1.00 0.00 O ATOM 521 CB SER A 36 -7.775 -10.267 7.089 1.00 0.00 C ATOM 522 OG SER A 36 -8.856 -10.142 6.169 1.00 0.00 O ATOM 0 H SER A 36 -6.401 -8.588 4.855 1.00 0.00 H new ATOM 0 HA SER A 36 -5.656 -10.029 7.202 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.762 -11.277 7.498 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.931 -9.587 7.926 1.00 0.00 H new ATOM 0 HG SER A 36 -9.699 -10.344 6.626 1.00 0.00 H new ATOM 528 N GLY A 37 -5.609 -12.135 5.770 1.00 0.00 N ATOM 529 CA GLY A 37 -5.282 -13.205 4.843 1.00 0.00 C ATOM 530 C GLY A 37 -4.143 -12.793 3.908 1.00 0.00 C ATOM 531 O GLY A 37 -4.299 -12.810 2.689 1.00 0.00 O ATOM 0 H GLY A 37 -5.409 -12.342 6.748 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.996 -14.098 5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.163 -13.464 4.256 1.00 0.00 H new ATOM 535 N TYR A 38 -3.023 -12.432 4.517 1.00 0.00 N ATOM 536 CA TYR A 38 -1.871 -11.978 3.756 1.00 0.00 C ATOM 537 C TYR A 38 -0.567 -12.473 4.387 1.00 0.00 C ATOM 538 O TYR A 38 -0.560 -12.925 5.531 1.00 0.00 O ATOM 539 CB TYR A 38 -1.903 -10.449 3.814 1.00 0.00 C ATOM 540 CG TYR A 38 -2.876 -9.810 2.822 1.00 0.00 C ATOM 541 CD1 TYR A 38 -2.748 -10.062 1.470 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.881 -8.982 3.277 1.00 0.00 C ATOM 543 CE1 TYR A 38 -3.664 -9.459 0.536 1.00 0.00 C ATOM 544 CE2 TYR A 38 -4.797 -8.380 2.343 1.00 0.00 C ATOM 545 CZ TYR A 38 -4.643 -8.648 1.018 1.00 0.00 C ATOM 546 OH TYR A 38 -5.508 -8.080 0.136 1.00 0.00 O ATOM 0 H TYR A 38 -2.889 -12.445 5.528 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.911 -12.359 2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.174 -10.139 4.823 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -0.900 -10.067 3.621 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.962 -10.711 1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.981 -8.785 4.334 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -3.575 -9.647 -0.524 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.588 -7.730 2.687 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.147 -8.157 -0.772 1.00 0.00 H new ATOM 556 N VAL A 39 0.503 -12.372 3.613 1.00 0.00 N ATOM 557 CA VAL A 39 1.817 -12.757 4.099 1.00 0.00 C ATOM 558 C VAL A 39 2.383 -11.635 4.971 1.00 0.00 C ATOM 559 O VAL A 39 2.640 -11.835 6.158 1.00 0.00 O ATOM 560 CB VAL A 39 2.726 -13.115 2.922 1.00 0.00 C ATOM 561 CG1 VAL A 39 4.103 -13.569 3.411 1.00 0.00 C ATOM 562 CG2 VAL A 39 2.080 -14.183 2.036 1.00 0.00 C ATOM 0 H VAL A 39 0.487 -12.029 2.653 1.00 0.00 H new ATOM 0 HA VAL A 39 1.747 -13.649 4.722 1.00 0.00 H new ATOM 0 HB VAL A 39 2.863 -12.217 2.320 1.00 0.00 H new ATOM 0 HG11 VAL A 39 4.730 -13.818 2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.570 -12.766 3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.992 -14.448 4.046 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.747 -14.420 1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.899 -15.083 2.624 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.134 -13.808 1.646 1.00 0.00 H new ATOM 572 N GLY A 40 2.561 -10.479 4.350 1.00 0.00 N ATOM 573 CA GLY A 40 3.101 -9.327 5.051 1.00 0.00 C ATOM 574 C GLY A 40 4.152 -8.610 4.201 1.00 0.00 C ATOM 575 O GLY A 40 5.336 -8.618 4.534 1.00 0.00 O ATOM 0 H GLY A 40 2.341 -10.315 3.368 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.295 -8.636 5.297 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.546 -9.646 5.993 1.00 0.00 H new ATOM 579 N ALA A 41 3.681 -8.008 3.118 1.00 0.00 N ATOM 580 CA ALA A 41 4.562 -7.269 2.231 1.00 0.00 C ATOM 581 C ALA A 41 3.750 -6.209 1.481 1.00 0.00 C ATOM 582 O ALA A 41 3.583 -5.092 1.968 1.00 0.00 O ATOM 583 CB ALA A 41 5.266 -8.241 1.283 1.00 0.00 C ATOM 0 H ALA A 41 2.701 -8.017 2.835 1.00 0.00 H new ATOM 0 HA ALA A 41 5.335 -6.753 2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.927 -7.686 0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.851 -8.955 1.863 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.522 -8.776 0.692 1.00 0.00 H new ATOM 589 N ARG A 42 3.268 -6.598 0.310 1.00 0.00 N ATOM 590 CA ARG A 42 2.443 -5.710 -0.492 1.00 0.00 C ATOM 591 C ARG A 42 0.964 -6.059 -0.316 1.00 0.00 C ATOM 592 O ARG A 42 0.090 -5.311 -0.752 1.00 0.00 O ATOM 593 CB ARG A 42 2.809 -5.806 -1.974 1.00 0.00 C ATOM 594 CG ARG A 42 3.441 -4.503 -2.468 1.00 0.00 C ATOM 595 CD ARG A 42 4.837 -4.311 -1.871 1.00 0.00 C ATOM 596 NE ARG A 42 5.693 -5.472 -2.203 1.00 0.00 N ATOM 597 CZ ARG A 42 6.294 -5.653 -3.398 1.00 0.00 C ATOM 598 NH1 ARG A 42 6.129 -4.746 -4.342 1.00 0.00 N ATOM 599 NH2 ARG A 42 7.052 -6.747 -3.625 1.00 0.00 N ATOM 0 H ARG A 42 3.433 -7.516 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 42 2.624 -4.691 -0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.503 -6.632 -2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.916 -6.026 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.505 -4.515 -3.556 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.806 -3.660 -2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.285 -3.396 -2.259 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.767 -4.198 -0.789 1.00 0.00 H new ATOM 0 HE ARG A 42 5.838 -6.180 -1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.554 -3.923 -4.163 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.576 -4.868 -5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.174 -7.444 -2.891 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.503 -6.876 -4.531 1.00 0.00 H new ATOM 609 N CYS A 43 0.728 -7.194 0.326 1.00 0.00 N ATOM 610 CA CYS A 43 -0.629 -7.669 0.532 1.00 0.00 C ATOM 611 C CYS A 43 -1.169 -8.174 -0.807 1.00 0.00 C ATOM 612 O CYS A 43 -2.229 -7.741 -1.256 1.00 0.00 O ATOM 613 CB CYS A 43 -1.523 -6.584 1.136 1.00 0.00 C ATOM 614 SG CYS A 43 -0.829 -5.748 2.608 1.00 0.00 S ATOM 0 H CYS A 43 1.454 -7.798 0.710 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.626 -8.487 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.726 -5.834 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.480 -7.031 1.407 1.00 0.00 H new ATOM 619 N GLU A 44 -0.416 -9.084 -1.407 1.00 0.00 N ATOM 620 CA GLU A 44 -0.823 -9.678 -2.669 1.00 0.00 C ATOM 621 C GLU A 44 -1.115 -11.169 -2.485 1.00 0.00 C ATOM 622 O GLU A 44 -2.097 -11.683 -3.017 1.00 0.00 O ATOM 623 CB GLU A 44 0.240 -9.458 -3.747 1.00 0.00 C ATOM 624 CG GLU A 44 -0.045 -10.315 -4.982 1.00 0.00 C ATOM 625 CD GLU A 44 0.892 -9.945 -6.134 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.886 -9.234 -5.921 1.00 0.00 O ATOM 627 OE2 GLU A 44 0.558 -10.426 -7.283 1.00 0.00 O ATOM 0 H GLU A 44 0.474 -9.425 -1.043 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.738 -9.186 -3.000 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.265 -8.405 -4.029 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.224 -9.705 -3.348 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.077 -11.369 -4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.081 -10.178 -5.293 1.00 0.00 H new ATOM 634 N HIS A 45 -0.244 -11.821 -1.728 1.00 0.00 N ATOM 635 CA HIS A 45 -0.374 -13.250 -1.498 1.00 0.00 C ATOM 636 C HIS A 45 -0.850 -13.497 -0.065 1.00 0.00 C ATOM 637 O HIS A 45 -0.695 -12.638 0.802 1.00 0.00 O ATOM 638 CB HIS A 45 0.934 -13.973 -1.822 1.00 0.00 C ATOM 639 CG HIS A 45 0.752 -15.244 -2.617 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.647 -15.256 -3.997 1.00 0.00 N ATOM 641 CD2 HIS A 45 0.658 -16.543 -2.213 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.497 -16.511 -4.394 1.00 0.00 C ATOM 643 NE2 HIS A 45 0.503 -17.307 -3.287 1.00 0.00 N ATOM 0 H HIS A 45 0.555 -11.386 -1.266 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.126 -13.664 -2.170 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.582 -13.297 -2.380 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.447 -14.210 -0.890 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.702 -16.891 -1.192 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.389 -16.845 -5.415 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.405 -18.322 -3.285 1.00 0.00 H new ATOM 651 N ALA A 46 -1.419 -14.676 0.140 1.00 0.00 N ATOM 652 CA ALA A 46 -1.974 -15.023 1.437 1.00 0.00 C ATOM 653 C ALA A 46 -1.157 -16.165 2.047 1.00 0.00 C ATOM 654 O ALA A 46 -1.319 -17.322 1.663 1.00 0.00 O ATOM 655 CB ALA A 46 -3.453 -15.384 1.279 1.00 0.00 C ATOM 0 H ALA A 46 -1.508 -15.403 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.916 -14.175 2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.870 -15.644 2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.994 -14.531 0.869 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.550 -16.234 0.603 1.00 0.00 H new ATOM 661 N ASP A 47 -0.299 -15.799 2.986 1.00 0.00 N ATOM 662 CA ASP A 47 0.544 -16.778 3.652 1.00 0.00 C ATOM 663 C ASP A 47 1.418 -17.483 2.614 1.00 0.00 C ATOM 664 O ASP A 47 1.149 -17.406 1.416 1.00 0.00 O ATOM 665 CB ASP A 47 -0.300 -17.840 4.360 1.00 0.00 C ATOM 666 CG ASP A 47 0.467 -18.723 5.346 1.00 0.00 C ATOM 667 OD1 ASP A 47 1.521 -18.331 5.869 1.00 0.00 O ATOM 668 OD2 ASP A 47 -0.066 -19.875 5.574 1.00 0.00 O ATOM 0 H ASP A 47 -0.169 -14.838 3.302 1.00 0.00 H new ATOM 0 HA ASP A 47 1.154 -16.253 4.387 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.109 -17.343 4.894 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.761 -18.478 3.606 1.00 0.00 H new